(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

C36H71N21O7 — CID 154935462

IUPAC(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
SMILESCC(=O)CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O
InChIInChI=1S/C36H71N21O7/c1-20(58)19-52-27(60)22(9-3-4-14-47-32(37)38)54-29(62)24(11-6-16-49-34(41)42)56-31(64)26(13-8-18-51-36(45)46)57-30(63)25(12-7-17-50-35(43)44)55-28(61)23(53-21(2)59)10-5-15-48-33(39)40/h22-26H,3-19H2,1-2H3,(H,52,60)(H,53,59)(H,54,62)(H,55,61)(H,56,64)(H,57,63)(H4,37,38,47)(H4,39,40,48)(H4,41,42,49)(H4,43,44,50)(H4,45,46,51)/t22-,23-,24-,25-,26-/m0/s1
InChIKeyDOTOYZMAOLFDLK-LROMGURASA-N
MW910.10 g/mol
LogP-7.21
Rot. Bonds33

About (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

(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 (PubChem CID 154935462) has the molecular formula C36H71N21O7 and a molecular weight of 910.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154935462
Molecular FormulaC36H71N21O7
Molecular Weight910.10 g/mol
Exact Mass909.58
IUPAC Name(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
SMILESCC(=O)CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O
InChIInChI=1S/C36H71N21O7/c1-20(58)19-52-27(60)22(9-3-4-14-47-32(37)38)54-29(62)24(11-6-16-49-34(41)42)56-31(64)26(13-8-18-51-36(45)46)57-30(63)25(12-7-17-50-35(43)44)55-28(61)23(53-21(2)59)10-5-15-48-33(39)40/h22-26H,3-19H2,1-2H3,(H,52,60)(H,53,59)(H,54,62)(H,55,61)(H,56,64)(H,57,63)(H4,37,38,47)(H4,39,40,48)(H4,41,42,49)(H4,43,44,50)(H4,45,46,51)/t22-,23-,24-,25-,26-/m0/s1
InChIKeyDOTOYZMAOLFDLK-LROMGURASA-N
XLogP-7.21
TPSA513.67 Ų
H-Bond Donors16
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.10
LogP ≤ 5-7.21
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1012

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-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(diaminomethylideneamino)-N-(2-oxopropyl)hexanamide 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

(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
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide
CID 53329971
2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide
CID 134188384
(2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
CID 59958587
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
CID 58560066
(2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide
CID 10217937
2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
CID 90824975
(2R)-2-acetamido-5-(diaminomethylideneamino)-N-[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 173209218
(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
2-amino-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 166839991
(2S)-2-acetamido-N-[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
CID 101486041
(2R)-2-acetamido-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[2-[[2-[[2-[[(2R)-5-(diaminomethylideneamino)-1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide;2-acetamido-5-(diaminomethylideneamino)-N-[(2R)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide;(2R)-2-acetamido-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[2-[[2-[[2-[[(2R)-5-(diaminomethylideneamino)-1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 161428803

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O.
What is the InChIKey of (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?
The InChIKey is DOTOYZMAOLFDLK-LROMGURASA-N. The full InChI is InChI=1S/C36H71N21O7/c1-20(58)19-52-27(60)22(9-3-4-14-47-32(37)38)54-29(62)24(11-6-16-49-34(41)42)56-31(64)26(13-8-18-51-36(45)46)57-30(63)25(12-7-17-50-35(43)44)55-28(61)23(53-21(2)59)10-5-15-48-33(39)40/h22-26H,3-19H2,1-2H3,(H,52,60)(H,53,59)(H,54,62)(H,55,61)(H,56,64)(H,57,63)(H4,37,38,47)(H4,39,40,48)(H4,41,42,49)(H4,43,44,50)(H4,45,46,51)/t22-,23-,24-,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 910.10 g/mol, XLogP of -7.21, 33 rotatable bonds, 16 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154935462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).