(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[[2-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide

C53H80N16O8 — CID 155528914

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[[2-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(N(CC)CC)cc2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C53H80N16O8/c1-6-33(4)46(66-50(76)41(62-34(5)70)14-11-29-60-52(55)56)51(77)64-42(48(74)63-43(15-12-30-61-53(57)58)49(75)65-44(47(54)73)31-35-18-26-40(71)27-19-35)13-9-10-28-59-45(72)32-36-16-20-37(21-17-36)67-68-38-22-24-39(25-23-38)69(7-2)8-3/h16-27,33,41-44,46,71H,6-15,28-32H2,1-5H3,(H2,54,73)(H,59,72)(H,62,70)(H,63,74)(H,64,77)(H,65,75)(H,66,76)(H4,55,56,60)(H4,57,58,61)/b68-67+/t33-,41-,42-,43-,44-,46-/m0/s1
InChIKeyGIVANBDIGIBKKJ-AJWFRBGYSA-N
MW1069.33 g/mol
LogP1.81
Rot. Bonds34

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[[2-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide

(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[[2-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide (PubChem CID 155528914) has the molecular formula C53H80N16O8 and a molecular weight of 1069.33 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[[2-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[[2-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide
PubChem CID155528914
Molecular FormulaC53H80N16O8
Molecular Weight1069.33 g/mol
Exact Mass1068.63
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[[2-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(N(CC)CC)cc2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C53H80N16O8/c1-6-33(4)46(66-50(76)41(62-34(5)70)14-11-29-60-52(55)56)51(77)64-42(48(74)63-43(15-12-30-61-53(57)58)49(75)65-44(47(54)73)31-35-18-26-40(71)27-19-35)13-9-10-28-59-45(72)32-36-16-20-37(21-17-36)67-68-38-22-24-39(25-23-38)69(7-2)8-3/h16-27,33,41-44,46,71H,6-15,28-32H2,1-5H3,(H2,54,73)(H,59,72)(H,62,70)(H,63,74)(H,64,77)(H,65,75)(H,66,76)(H4,55,56,60)(H4,57,58,61)/b68-67+/t33-,41-,42-,43-,44-,46-/m0/s1
InChIKeyGIVANBDIGIBKKJ-AJWFRBGYSA-N
XLogP1.81
TPSA394.68 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.33
LogP ≤ 51.81
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[[2-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide with MolForge

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Related Compounds

(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-(tetradecanethioylamino)hexanamide
CID 155513154
(2S,3S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide
CID 15752492
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
CID 101073315
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanamide
CID 21121549
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 18239754
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 19953603
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18241113
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22701842
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 18491863
(2S,3S)-N-[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide
CID 10483615
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
CID 91898567
(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanediamide
CID 132560572

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[[2-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[[2-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide (CID 155528914) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[[2-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[[2-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[[2-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(N(CC)CC)cc2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[[2-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide?
The InChIKey is GIVANBDIGIBKKJ-AJWFRBGYSA-N. The full InChI is InChI=1S/C53H80N16O8/c1-6-33(4)46(66-50(76)41(62-34(5)70)14-11-29-60-52(55)56)51(77)64-42(48(74)63-43(15-12-30-61-53(57)58)49(75)65-44(47(54)73)31-35-18-26-40(71)27-19-35)13-9-10-28-59-45(72)32-36-16-20-37(21-17-36)67-68-38-22-24-39(25-23-38)69(7-2)8-3/h16-27,33,41-44,46,71H,6-15,28-32H2,1-5H3,(H2,54,73)(H,59,72)(H,62,70)(H,63,74)(H,64,77)(H,65,75)(H,66,76)(H4,55,56,60)(H4,57,58,61)/b68-67+/t33-,41-,42-,43-,44-,46-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[[2-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[[2-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide has a molecular weight of 1069.33 g/mol, XLogP of 1.81, 34 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-[[2-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]acetyl]amino]hexanamide is sourced from PubChem (CID 155528914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).