(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-7-aminoheptanoyl]amino]-7-aminoheptanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]hexanediamide

C64H127N31O11 — CID 132572512

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-7-aminoheptanoyl]amino]-7-aminoheptanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]hexanediamide
SMILESCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CCCCCN)C(=O)N[C@@H](CCCCCN)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CCCC(N)=O)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CCCCN=C(N)N)C(N)=O
InChIInChI=1S/C64H127N31O11/c1-39(96)87-41(24-7-15-34-82-60(71)72)51(99)89-42(22-4-2-12-31-65)53(101)90-43(23-5-3-13-32-66)54(102)92-45(26-9-17-36-84-62(75)76)56(104)93-47(28-11-19-38-86-64(79)80)57(105)95-48(29-20-30-49(67)97)58(106)94-46(27-10-18-37-85-63(77)78)55(103)91-44(25-8-16-35-83-61(73)74)52(100)88-40(50(68)98)21-6-14-33-81-59(69)70/h40-48H,2-38,65-66H2,1H3,(H2,67,97)(H2,68,98)(H,87,96)(H,88,100)(H,89,99)(H,90,101)(H,91,103)(H,92,102)(H,93,104)(H,94,106)(H,95,105)(H4,69,70,81)(H4,71,72,82)(H4,73,74,83)(H4,75,76,84)(H4,77,78,85)(H4,79,80,86)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKeySMESGCIEHVDVHP-UILVTTEASA-N
MW1506.93 g/mol
LogP-7.79
Rot. Bonds62

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-7-aminoheptanoyl]amino]-7-aminoheptanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]hexanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-7-aminoheptanoyl]amino]-7-aminoheptanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]hexanediamide (PubChem CID 132572512) has the molecular formula C64H127N31O11 and a molecular weight of 1506.93 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-7-aminoheptanoyl]amino]-7-aminoheptanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]hexanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-7-aminoheptanoyl]amino]-7-aminoheptanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]hexanediamide
PubChem CID132572512
Molecular FormulaC64H127N31O11
Molecular Weight1506.93 g/mol
Exact Mass1506.03
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-7-aminoheptanoyl]amino]-7-aminoheptanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]hexanediamide
SMILESCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CCCCCN)C(=O)N[C@@H](CCCCCN)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CCCC(N)=O)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CCCCN=C(N)N)C(N)=O
InChIInChI=1S/C64H127N31O11/c1-39(96)87-41(24-7-15-34-82-60(71)72)51(99)89-42(22-4-2-12-31-65)53(101)90-43(23-5-3-13-32-66)54(102)92-45(26-9-17-36-84-62(75)76)56(104)93-47(28-11-19-38-86-64(79)80)57(105)95-48(29-20-30-49(67)97)58(106)94-46(27-10-18-37-85-63(77)78)55(103)91-44(25-8-16-35-83-61(73)74)52(100)88-40(50(68)98)21-6-14-33-81-59(69)70/h40-48H,2-38,65-66H2,1H3,(H2,67,97)(H2,68,98)(H,87,96)(H,88,100)(H,89,99)(H,90,101)(H,91,103)(H,92,102)(H,93,104)(H,94,106)(H,95,105)(H4,69,70,81)(H4,71,72,82)(H4,73,74,83)(H4,75,76,84)(H4,77,78,85)(H4,79,80,86)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKeySMESGCIEHVDVHP-UILVTTEASA-N
XLogP-7.79
TPSA786.52 Ų
H-Bond Donors25
H-Bond Acceptors19
Rotatable Bonds62
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001506.93
LogP ≤ 5-7.79
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-7-aminoheptanoyl]amino]-7-aminoheptanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]hexanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-aminopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-aminopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 59483336
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide
CID 53329971
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanediamide
CID 175840229
(2S)-2-acetamido-6-aminohexanamide
CID 7021885
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoic acid
CID 175816660
(4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175907756
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-6-amino-N-[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 162673388
(3S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 162676908
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 155357209
N-[(2S)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide
CID 59050919
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(diaminomethylideneamino)-N-(2-oxopropyl)hexanamide
CID 154935462
2-acetamido-6-aminohexanamide;hydrochloride
CID 74765100

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-7-aminoheptanoyl]amino]-7-aminoheptanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]hexanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-7-aminoheptanoyl]amino]-7-aminoheptanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]hexanediamide (CID 132572512) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-7-aminoheptanoyl]amino]-7-aminoheptanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]hexanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-7-aminoheptanoyl]amino]-7-aminoheptanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]hexanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-7-aminoheptanoyl]amino]-7-aminoheptanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]hexanediamide is CC(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CCCCCN)C(=O)N[C@@H](CCCCCN)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CCCC(N)=O)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CCCCN=C(N)N)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-7-aminoheptanoyl]amino]-7-aminoheptanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]hexanediamide?
The InChIKey is SMESGCIEHVDVHP-UILVTTEASA-N. The full InChI is InChI=1S/C64H127N31O11/c1-39(96)87-41(24-7-15-34-82-60(71)72)51(99)89-42(22-4-2-12-31-65)53(101)90-43(23-5-3-13-32-66)54(102)92-45(26-9-17-36-84-62(75)76)56(104)93-47(28-11-19-38-86-64(79)80)57(105)95-48(29-20-30-49(67)97)58(106)94-46(27-10-18-37-85-63(77)78)55(103)91-44(25-8-16-35-83-61(73)74)52(100)88-40(50(68)98)21-6-14-33-81-59(69)70/h40-48H,2-38,65-66H2,1H3,(H2,67,97)(H2,68,98)(H,87,96)(H,88,100)(H,89,99)(H,90,101)(H,91,103)(H,92,102)(H,93,104)(H,94,106)(H,95,105)(H4,69,70,81)(H4,71,72,82)(H4,73,74,83)(H4,75,76,84)(H4,77,78,85)(H4,79,80,86)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-7-aminoheptanoyl]amino]-7-aminoheptanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]hexanediamide?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-7-aminoheptanoyl]amino]-7-aminoheptanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]hexanediamide has a molecular weight of 1506.93 g/mol, XLogP of -7.79, 62 rotatable bonds, 25 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-7-aminoheptanoyl]amino]-7-aminoheptanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]hexanediamide is sourced from PubChem (CID 132572512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).