(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide

C51H84N18O9 — CID 160631277

IUPAC(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide
SMILESCN[C@@H](CCCCN=C(N)N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.CN[C@@H](CCN=C(N)N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.CN[C@H](CCCN=C(N)N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C18H30N6O3.C17H28N6O3.C16H26N6O3/c1-22-13(4-2-3-9-23-18(20)21)11-16(26)24-15(17(19)27)10-12-5-7-14(25)8-6-12;1-21-12(3-2-8-22-17(19)20)10-15(25)23-14(16(18)26)9-11-4-6-13(24)7-5-11;1-20-11(6-7-21-16(18)19)9-14(24)22-13(15(17)25)8-10-2-4-12(23)5-3-10/h5-8,13,15,22,25H,2-4,9-11H2,1H3,(H2,19,27)(H,24,26)(H4,20,21,23);4-7,12,14,21,24H,2-3,8-10H2,1H3,(H2,18,26)(H,23,25)(H4,19,20,22);2-5,11,13,20,23H,6-9H2,1H3,(H2,17,25)(H,22,24)(H4,18,19,21)/t13-,15-;12-,14+;11-,13-/m010/s1
InChIKeyRHYMCKFWNQRJNN-SRGSBFIFSA-N
MW1093.35 g/mol
LogP-3.19
Rot. Bonds33

About (3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide

(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide (PubChem CID 160631277) has the molecular formula C51H84N18O9 and a molecular weight of 1093.35 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide
PubChem CID160631277
Molecular FormulaC51H84N18O9
Molecular Weight1093.35 g/mol
Exact Mass1092.67
IUPAC Name(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide
SMILESCN[C@@H](CCCCN=C(N)N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.CN[C@@H](CCN=C(N)N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.CN[C@H](CCCN=C(N)N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C18H30N6O3.C17H28N6O3.C16H26N6O3/c1-22-13(4-2-3-9-23-18(20)21)11-16(26)24-15(17(19)27)10-12-5-7-14(25)8-6-12;1-21-12(3-2-8-22-17(19)20)10-15(25)23-14(16(18)26)9-11-4-6-13(24)7-5-11;1-20-11(6-7-21-16(18)19)9-14(24)22-13(15(17)25)8-10-2-4-12(23)5-3-10/h5-8,13,15,22,25H,2-4,9-11H2,1H3,(H2,19,27)(H,24,26)(H4,20,21,23);4-7,12,14,21,24H,2-3,8-10H2,1H3,(H2,18,26)(H,23,25)(H4,19,20,22);2-5,11,13,20,23H,6-9H2,1H3,(H2,17,25)(H,22,24)(H4,18,19,21)/t13-,15-;12-,14+;11-,13-/m010/s1
InChIKeyRHYMCKFWNQRJNN-SRGSBFIFSA-N
XLogP-3.19
TPSA506.55 Ų
H-Bond Donors18
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.35
LogP ≤ 5-3.19
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1015

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 (3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide 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-[[(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentyl]amino]-3-(4-hydroxyphenyl)propanamide
CID 134462647
N-[1-amino-3-(4-hydroxyphenyl)propan-2-yl]-6-(diaminomethylideneamino)-3-hydrazinylhexanamide
CID 123453956
(3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide
CID 118085271
acetic acid;N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(2,2-dimethylpropanoylamino)pentanamide
CID 10184324
(3R)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175763970
(2R)-N-[2-[[(2S)-1-amino-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 22876438
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18485500
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
CID 10677930
2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017549
(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
methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate
CID 139479730
(2S)-2-acetamido-N-[(2S)-1-[[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 101486042

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide?
The IUPAC name of (3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide (CID 160631277) is (3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide.
What is the SMILES notation for (3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide?
The canonical SMILES for (3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide is CN[C@@H](CCCCN=C(N)N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.CN[C@@H](CCN=C(N)N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.CN[C@H](CCCN=C(N)N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of (3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide?
The InChIKey is RHYMCKFWNQRJNN-SRGSBFIFSA-N. The full InChI is InChI=1S/C18H30N6O3.C17H28N6O3.C16H26N6O3/c1-22-13(4-2-3-9-23-18(20)21)11-16(26)24-15(17(19)27)10-12-5-7-14(25)8-6-12;1-21-12(3-2-8-22-17(19)20)10-15(25)23-14(16(18)26)9-11-4-6-13(24)7-5-11;1-20-11(6-7-21-16(18)19)9-14(24)22-13(15(17)25)8-10-2-4-12(23)5-3-10/h5-8,13,15,22,25H,2-4,9-11H2,1H3,(H2,19,27)(H,24,26)(H4,20,21,23);4-7,12,14,21,24H,2-3,8-10H2,1H3,(H2,18,26)(H,23,25)(H4,19,20,22);2-5,11,13,20,23H,6-9H2,1H3,(H2,17,25)(H,22,24)(H4,18,19,21)/t13-,15-;12-,14+;11-,13-/m010/s1.
What are the key properties of (3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide?
(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide has a molecular weight of 1093.35 g/mol, XLogP of -3.19, 33 rotatable bonds, 18 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-(diaminomethylideneamino)-3-(methylamino)heptanamide;(3R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(diaminomethylideneamino)-3-(methylamino)hexanamide;(3S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-3-(methylamino)pentanamide is sourced from PubChem (CID 160631277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).