1-N-[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]-1-N'-[(1S)-3-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-oxo-1-thiophen-3-ylpropyl]cyclobutane-1,1-dicarboxamide

C35H44ClN7O7S — CID 134200226

IUPAC1-N-[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]-1-N'-[(1S)-3-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-oxo-1-thiophen-3-ylpropyl]cyclobutane-1,1-dicarboxamide
SMILESNC(=O)NCCC[C@H](NC(=O)C1(C(=O)N[C@@H](CC(=O)NCCCCCN2C(=O)C=CC2=O)c2ccsc2)CCC1)C(=O)Nc1ccc(CCl)cc1
InChIInChI=1S/C35H44ClN7O7S/c36-21-23-7-9-25(10-8-23)40-31(47)26(6-4-17-39-34(37)50)41-32(48)35(14-5-15-35)33(49)42-27(24-13-19-51-22-24)20-28(44)38-16-2-1-3-18-43-29(45)11-12-30(43)46/h7-13,19,22,26-27H,1-6,14-18,20-21H2,(H,38,44)(H,40,47)(H,41,48)(H,42,49)(H3,37,39,50)/t26-,27-/m0/s1
InChIKeyZXOROYUKLVGSRN-SVBPBHIXSA-N
MW742.30 g/mol
LogP2.99
Rot. Bonds20

About 1-N-[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]-1-N'-[(1S)-3-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-oxo-1-thiophen-3-ylpropyl]cyclobutane-1,1-dicarboxamide

1-N-[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]-1-N'-[(1S)-3-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-oxo-1-thiophen-3-ylpropyl]cyclobutane-1,1-dicarboxamide (PubChem CID 134200226) has the molecular formula C35H44ClN7O7S and a molecular weight of 742.30 g/mol. Its IUPAC name is 1-N-[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]-1-N'-[(1S)-3-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-oxo-1-thiophen-3-ylpropyl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]-1-N'-[(1S)-3-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-oxo-1-thiophen-3-ylpropyl]cyclobutane-1,1-dicarboxamide
PubChem CID134200226
Molecular FormulaC35H44ClN7O7S
Molecular Weight742.30 g/mol
Exact Mass741.27
IUPAC Name1-N-[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]-1-N'-[(1S)-3-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-oxo-1-thiophen-3-ylpropyl]cyclobutane-1,1-dicarboxamide
SMILESNC(=O)NCCC[C@H](NC(=O)C1(C(=O)N[C@@H](CC(=O)NCCCCCN2C(=O)C=CC2=O)c2ccsc2)CCC1)C(=O)Nc1ccc(CCl)cc1
InChIInChI=1S/C35H44ClN7O7S/c36-21-23-7-9-25(10-8-23)40-31(47)26(6-4-17-39-34(37)50)41-32(48)35(14-5-15-35)33(49)42-27(24-13-19-51-22-24)20-28(44)38-16-2-1-3-18-43-29(45)11-12-30(43)46/h7-13,19,22,26-27H,1-6,14-18,20-21H2,(H,38,44)(H,40,47)(H,41,48)(H,42,49)(H3,37,39,50)/t26-,27-/m0/s1
InChIKeyZXOROYUKLVGSRN-SVBPBHIXSA-N
XLogP2.99
TPSA208.90 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.30
LogP ≤ 52.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-N'-[(2S)-5-(carbamoylamino)-1-[4-(hydroperoxymethyl)anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
CID 144870773
1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
CID 146356981
1-N'-[(2S)-5-(carbamoylamino)-1-oxo-1-(4-propylanilino)pentan-2-yl]-1-N-[5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
CID 144870708
[4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 161484421
(2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
CID 167089277
[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate
CID 171827897
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 138512651
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(chloromethyl)phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
CID 157324829
(3S)-4-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane
CID 167456090
N-[1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 145294919
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate
CID 154940487
(3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 129179646

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]-1-N'-[(1S)-3-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-oxo-1-thiophen-3-ylpropyl]cyclobutane-1,1-dicarboxamide?
The IUPAC name of 1-N-[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]-1-N'-[(1S)-3-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-oxo-1-thiophen-3-ylpropyl]cyclobutane-1,1-dicarboxamide (CID 134200226) is 1-N-[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]-1-N'-[(1S)-3-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-oxo-1-thiophen-3-ylpropyl]cyclobutane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]-1-N'-[(1S)-3-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-oxo-1-thiophen-3-ylpropyl]cyclobutane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]-1-N'-[(1S)-3-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-oxo-1-thiophen-3-ylpropyl]cyclobutane-1,1-dicarboxamide is NC(=O)NCCC[C@H](NC(=O)C1(C(=O)N[C@@H](CC(=O)NCCCCCN2C(=O)C=CC2=O)c2ccsc2)CCC1)C(=O)Nc1ccc(CCl)cc1.
What is the InChIKey of 1-N-[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]-1-N'-[(1S)-3-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-oxo-1-thiophen-3-ylpropyl]cyclobutane-1,1-dicarboxamide?
The InChIKey is ZXOROYUKLVGSRN-SVBPBHIXSA-N. The full InChI is InChI=1S/C35H44ClN7O7S/c36-21-23-7-9-25(10-8-23)40-31(47)26(6-4-17-39-34(37)50)41-32(48)35(14-5-15-35)33(49)42-27(24-13-19-51-22-24)20-28(44)38-16-2-1-3-18-43-29(45)11-12-30(43)46/h7-13,19,22,26-27H,1-6,14-18,20-21H2,(H,38,44)(H,40,47)(H,41,48)(H,42,49)(H3,37,39,50)/t26-,27-/m0/s1.
What are the key properties of 1-N-[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]-1-N'-[(1S)-3-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-oxo-1-thiophen-3-ylpropyl]cyclobutane-1,1-dicarboxamide?
1-N-[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]-1-N'-[(1S)-3-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-oxo-1-thiophen-3-ylpropyl]cyclobutane-1,1-dicarboxamide has a molecular weight of 742.30 g/mol, XLogP of 2.99, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]-1-N'-[(1S)-3-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-oxo-1-thiophen-3-ylpropyl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 134200226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).