1-hexanoyl-N-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-1-[[2-[(2-methyl-1-oxopropan-2-yl)-propan-2-ylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

C37H53N5O9 — CID 135214622

IUPAC1-hexanoyl-N-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-1-[[2-[(2-methyl-1-oxopropan-2-yl)-propan-2-ylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
SMILESCCCCCC(=O)N1CCCC1C(=O)NC(CCCCNC(=O)c1cc2ccc(OC)cc2oc1=O)C(=O)NCC(=O)N(C(C)C)C(C)(C)C=O
InChIInChI=1S/C37H53N5O9/c1-7-8-9-15-31(44)41-19-12-14-29(41)35(48)40-28(34(47)39-22-32(45)42(24(2)3)37(4,5)23-43)13-10-11-18-38-33(46)27-20-25-16-17-26(50-6)21-30(25)51-36(27)49/h16-17,20-21,23-24,28-29H,7-15,18-19,22H2,1-6H3,(H,38,46)(H,39,47)(H,40,48)
InChIKeyXDFXZLNHPYBHNG-UHFFFAOYSA-N
MW711.86 g/mol
LogP3.09
Rot. Bonds19

About 1-hexanoyl-N-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-1-[[2-[(2-methyl-1-oxopropan-2-yl)-propan-2-ylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

1-hexanoyl-N-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-1-[[2-[(2-methyl-1-oxopropan-2-yl)-propan-2-ylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 135214622) has the molecular formula C37H53N5O9 and a molecular weight of 711.86 g/mol. Its IUPAC name is 1-hexanoyl-N-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-1-[[2-[(2-methyl-1-oxopropan-2-yl)-propan-2-ylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-hexanoyl-N-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-1-[[2-[(2-methyl-1-oxopropan-2-yl)-propan-2-ylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
PubChem CID135214622
Molecular FormulaC37H53N5O9
Molecular Weight711.86 g/mol
Exact Mass711.38
IUPAC Name1-hexanoyl-N-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-1-[[2-[(2-methyl-1-oxopropan-2-yl)-propan-2-ylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
SMILESCCCCCC(=O)N1CCCC1C(=O)NC(CCCCNC(=O)c1cc2ccc(OC)cc2oc1=O)C(=O)NCC(=O)N(C(C)C)C(C)(C)C=O
InChIInChI=1S/C37H53N5O9/c1-7-8-9-15-31(44)41-19-12-14-29(41)35(48)40-28(34(47)39-22-32(45)42(24(2)3)37(4,5)23-43)13-10-11-18-38-33(46)27-20-25-16-17-26(50-6)21-30(25)51-36(27)49/h16-17,20-21,23-24,28-29H,7-15,18-19,22H2,1-6H3,(H,38,46)(H,39,47)(H,40,48)
InChIKeyXDFXZLNHPYBHNG-UHFFFAOYSA-N
XLogP3.09
TPSA184.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.86
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2S)-1-[[2-[[1-[[2-[[(2S)-1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-methoxy-2-oxochromene-3-carbonyl)pyrrolidine-2-carboxamide
CID 166843604
(2S)-N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-[(E)-hex-2-enoyl]pyrrolidine-2-carboxamide
CID 135214785
N-[6-oxo-5-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]heptyl]-1-tetradecanoylpyrrolidine-2-carboxamide
CID 152904698
1-hexanoyl-N-[1-[[2-[[2-methyl-1-[[2-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide
CID 135214825
N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-chloroquinoline-4-carbonyl)pyrrolidine-2-carboxamide
CID 135214702
5-[2-(methylamino)ethylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoic acid
CID 149390976
(2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 51071427
prop-2-enyl 6-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoyl]amino]hexanoate
CID 58473748
sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate
CID 153428515
(2S)-1-(2-aminoacetyl)-N-[(2S)-6-amino-1-oxo-1-[(2-oxochromen-3-yl)methylamino]hexan-2-yl]pyrrolidine-2-carboxamide
CID 87694577
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
(2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 71464412

Frequently Asked Questions

What is the IUPAC name of 1-hexanoyl-N-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-1-[[2-[(2-methyl-1-oxopropan-2-yl)-propan-2-ylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-hexanoyl-N-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-1-[[2-[(2-methyl-1-oxopropan-2-yl)-propan-2-ylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (CID 135214622) is 1-hexanoyl-N-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-1-[[2-[(2-methyl-1-oxopropan-2-yl)-propan-2-ylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-hexanoyl-N-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-1-[[2-[(2-methyl-1-oxopropan-2-yl)-propan-2-ylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-hexanoyl-N-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-1-[[2-[(2-methyl-1-oxopropan-2-yl)-propan-2-ylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is CCCCCC(=O)N1CCCC1C(=O)NC(CCCCNC(=O)c1cc2ccc(OC)cc2oc1=O)C(=O)NCC(=O)N(C(C)C)C(C)(C)C=O.
What is the InChIKey of 1-hexanoyl-N-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-1-[[2-[(2-methyl-1-oxopropan-2-yl)-propan-2-ylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is XDFXZLNHPYBHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N5O9/c1-7-8-9-15-31(44)41-19-12-14-29(41)35(48)40-28(34(47)39-22-32(45)42(24(2)3)37(4,5)23-43)13-10-11-18-38-33(46)27-20-25-16-17-26(50-6)21-30(25)51-36(27)49/h16-17,20-21,23-24,28-29H,7-15,18-19,22H2,1-6H3,(H,38,46)(H,39,47)(H,40,48).
What are the key properties of 1-hexanoyl-N-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-1-[[2-[(2-methyl-1-oxopropan-2-yl)-propan-2-ylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
1-hexanoyl-N-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-1-[[2-[(2-methyl-1-oxopropan-2-yl)-propan-2-ylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 711.86 g/mol, XLogP of 3.09, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexanoyl-N-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-1-[[2-[(2-methyl-1-oxopropan-2-yl)-propan-2-ylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135214622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).