(2S)-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide

C36H54N12O7 — CID 70678413

IUPAC(2S)-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C36H54N12O7/c1-21-16-31(50)55-30-18-23(11-12-25(21)30)45-33(52)27(10-4-6-14-42-22(2)49)46-34(53)28(9-3-5-13-37)47-35(54)29(17-24-19-41-20-44-24)48-32(51)26(38)8-7-15-43-36(39)40/h11-12,16,18-20,26-29H,3-10,13-15,17,37-38H2,1-2H3,(H,41,44)(H,42,49)(H,45,52)(H,46,53)(H,47,54)(H,48,51)(H4,39,40,43)/t26-,27-,28-,29-/m0/s1
InChIKeyAYLNFSKYVQCZMJ-DZUOILHNSA-N
MW766.91 g/mol
LogP-0.72
Rot. Bonds23

About (2S)-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide

(2S)-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide (PubChem CID 70678413) has the molecular formula C36H54N12O7 and a molecular weight of 766.91 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide
PubChem CID70678413
Molecular FormulaC36H54N12O7
Molecular Weight766.91 g/mol
Exact Mass766.42
IUPAC Name(2S)-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C36H54N12O7/c1-21-16-31(50)55-30-18-23(11-12-25(21)30)45-33(52)27(10-4-6-14-42-22(2)49)46-34(53)28(9-3-5-13-37)47-35(54)29(17-24-19-41-20-44-24)48-32(51)26(38)8-7-15-43-36(39)40/h11-12,16,18-20,26-29H,3-10,13-15,17,37-38H2,1-2H3,(H,41,44)(H,42,49)(H,45,52)(H,46,53)(H,47,54)(H,48,51)(H4,39,40,43)/t26-,27-,28-,29-/m0/s1
InChIKeyAYLNFSKYVQCZMJ-DZUOILHNSA-N
XLogP-0.72
TPSA320.83 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.91
LogP ≤ 5-0.72
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide with MolForge

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Related Compounds

2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-5-yl)phenyl]methyl]carbamate
CID 155908682
3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 155169556
[(S)-1-[(4-Benzyloxy-benzyl)-(phenethylcarbamoyl-methyl)-carbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 9939360
[(S)-1-{(4-Benzyloxy-benzyl)-[((S)-1-methyl-2-phenyl-ethylcarbamoyl)-methyl]-carbamoyl}-2-(3H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 10508557
[(S)-1-{(4-Benzyloxy-benzyl)-[((R)-1-methyl-2-phenyl-ethylcarbamoyl)-methyl]-carbamoyl}-2-(3H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 10818103
LC kinetic stabilizer-1
CID 155169665
3-[2-[7-(Diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 164612611
3-[2-[7-(Diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 164612752
3-[2-[7-(Diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one
CID 164614270
3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 164624718
(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 24014400
L-Lysinamide, N2-acetyl-L-arginyl-L-histidyl-L-lysyl-N6-acetyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-
CID 71295753

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide?
The IUPAC name of (2S)-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide (CID 70678413) is (2S)-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide?
The canonical SMILES for (2S)-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide is CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of (2S)-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide?
The InChIKey is AYLNFSKYVQCZMJ-DZUOILHNSA-N. The full InChI is InChI=1S/C36H54N12O7/c1-21-16-31(50)55-30-18-23(11-12-25(21)30)45-33(52)27(10-4-6-14-42-22(2)49)46-34(53)28(9-3-5-13-37)47-35(54)29(17-24-19-41-20-44-24)48-32(51)26(38)8-7-15-43-36(39)40/h11-12,16,18-20,26-29H,3-10,13-15,17,37-38H2,1-2H3,(H,41,44)(H,42,49)(H,45,52)(H,46,53)(H,47,54)(H,48,51)(H4,39,40,43)/t26-,27-,28-,29-/m0/s1.
What are the key properties of (2S)-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide?
(2S)-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide has a molecular weight of 766.91 g/mol, XLogP of -0.72, 23 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide is sourced from PubChem (CID 70678413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).