(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-4-oxo-2-(thiophen-3-ylmethyl)nonanamide

C32H49N7O5S — CID 163593825

IUPAC(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-4-oxo-2-(thiophen-3-ylmethyl)nonanamide
SMILESCc1cc(O)cc(C)c1C[C@H](CC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](Cc1ccsc1)C(N)=O
InChIInChI=1S/C32H49N7O5S/c1-19-12-24(40)13-20(2)25(19)15-23(17-28(41)26(34)6-5-10-38-32(36)37)31(44)39-27(7-3-4-9-33)29(42)16-22(30(35)43)14-21-8-11-45-18-21/h8,11-13,18,22-23,26-27,40H,3-7,9-10,14-17,33-34H2,1-2H3,(H2,35,43)(H,39,44)(H4,36,37,38)/t22-,23-,26-,27+/m1/s1
InChIKeyGRTCNWMCVUAWPM-CIMSBJEKSA-N
MW643.86 g/mol
LogP1.49
Rot. Bonds21

About (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-4-oxo-2-(thiophen-3-ylmethyl)nonanamide

(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-4-oxo-2-(thiophen-3-ylmethyl)nonanamide (PubChem CID 163593825) has the molecular formula C32H49N7O5S and a molecular weight of 643.86 g/mol. Its IUPAC name is (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-4-oxo-2-(thiophen-3-ylmethyl)nonanamide.

Molecular Properties

Compound Name(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-4-oxo-2-(thiophen-3-ylmethyl)nonanamide
PubChem CID163593825
Molecular FormulaC32H49N7O5S
Molecular Weight643.86 g/mol
Exact Mass643.35
IUPAC Name(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-4-oxo-2-(thiophen-3-ylmethyl)nonanamide
SMILESCc1cc(O)cc(C)c1C[C@H](CC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](Cc1ccsc1)C(N)=O
InChIInChI=1S/C32H49N7O5S/c1-19-12-24(40)13-20(2)25(19)15-23(17-28(41)26(34)6-5-10-38-32(36)37)31(44)39-27(7-3-4-9-33)29(42)16-22(30(35)43)14-21-8-11-45-18-21/h8,11-13,18,22-23,26-27,40H,3-7,9-10,14-17,33-34H2,1-2H3,(H2,35,43)(H,39,44)(H4,36,37,38)/t22-,23-,26-,27+/m1/s1
InChIKeyGRTCNWMCVUAWPM-CIMSBJEKSA-N
XLogP1.49
TPSA243.00 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.86
LogP ≤ 51.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-2-deuterio-4-oxononanamide
CID 159151673
(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-ethoxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-4-oxononanamide
CID 163682613
(2R,5S)-9-amino-5-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-2-methyl-4-oxononanamide
CID 167070245
CID 161103044
CID 161103044
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 71696432
(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 71695910
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 71696104
(2S)-6-amino-N-[(2S)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanamide
CID 71696169
acetic acid;6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide
CID 171340758
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 71695850
(2R,5S)-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-6-(1H-indol-3-yl)-2-(3-methylbutyl)-4-oxohexanamide
CID 163715513
(2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71696302

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-4-oxo-2-(thiophen-3-ylmethyl)nonanamide?
The IUPAC name of (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-4-oxo-2-(thiophen-3-ylmethyl)nonanamide (CID 163593825) is (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-4-oxo-2-(thiophen-3-ylmethyl)nonanamide.
What is the SMILES notation for (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-4-oxo-2-(thiophen-3-ylmethyl)nonanamide?
The canonical SMILES for (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-4-oxo-2-(thiophen-3-ylmethyl)nonanamide is Cc1cc(O)cc(C)c1C[C@H](CC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](Cc1ccsc1)C(N)=O.
What is the InChIKey of (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-4-oxo-2-(thiophen-3-ylmethyl)nonanamide?
The InChIKey is GRTCNWMCVUAWPM-CIMSBJEKSA-N. The full InChI is InChI=1S/C32H49N7O5S/c1-19-12-24(40)13-20(2)25(19)15-23(17-28(41)26(34)6-5-10-38-32(36)37)31(44)39-27(7-3-4-9-33)29(42)16-22(30(35)43)14-21-8-11-45-18-21/h8,11-13,18,22-23,26-27,40H,3-7,9-10,14-17,33-34H2,1-2H3,(H2,35,43)(H,39,44)(H4,36,37,38)/t22-,23-,26-,27+/m1/s1.
What are the key properties of (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-4-oxo-2-(thiophen-3-ylmethyl)nonanamide?
(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-4-oxo-2-(thiophen-3-ylmethyl)nonanamide has a molecular weight of 643.86 g/mol, XLogP of 1.49, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-4-oxo-2-(thiophen-3-ylmethyl)nonanamide is sourced from PubChem (CID 163593825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).