[4-(2-amino-3-anilino-3-oxopropyl)phenyl] N-[3-amino-4-[[1-amino-3-(1-benzyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate

C34H39N7O7S — CID 123502966

IUPAC[4-(2-amino-3-anilino-3-oxopropyl)phenyl] N-[3-amino-4-[[1-amino-3-(1-benzyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate
SMILESNC(=O)C(CSc1cc(O)n(Cc2ccccc2)c1O)NC(=O)C(N)CCNC(=O)Oc1ccc(CC(N)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C34H39N7O7S/c35-25(31(44)40-27(30(37)43)20-49-28-18-29(42)41(33(28)46)19-22-7-3-1-4-8-22)15-16-38-34(47)48-24-13-11-21(12-14-24)17-26(36)32(45)39-23-9-5-2-6-10-23/h1-14,18,25-27,42,46H,15-17,19-20,35-36H2,(H2,37,43)(H,38,47)(H,39,45)(H,40,44)
InChIKeyCKJRIMFJVNMHEW-UHFFFAOYSA-N
MW689.80 g/mol
LogP2.02
Rot. Bonds16

About [4-(2-amino-3-anilino-3-oxopropyl)phenyl] N-[3-amino-4-[[1-amino-3-(1-benzyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate

[4-(2-amino-3-anilino-3-oxopropyl)phenyl] N-[3-amino-4-[[1-amino-3-(1-benzyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate (PubChem CID 123502966) has the molecular formula C34H39N7O7S and a molecular weight of 689.80 g/mol. Its IUPAC name is [4-(2-amino-3-anilino-3-oxopropyl)phenyl] N-[3-amino-4-[[1-amino-3-(1-benzyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Name[4-(2-amino-3-anilino-3-oxopropyl)phenyl] N-[3-amino-4-[[1-amino-3-(1-benzyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate
PubChem CID123502966
Molecular FormulaC34H39N7O7S
Molecular Weight689.80 g/mol
Exact Mass689.26
IUPAC Name[4-(2-amino-3-anilino-3-oxopropyl)phenyl] N-[3-amino-4-[[1-amino-3-(1-benzyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate
SMILESNC(=O)C(CSc1cc(O)n(Cc2ccccc2)c1O)NC(=O)C(N)CCNC(=O)Oc1ccc(CC(N)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C34H39N7O7S/c35-25(31(44)40-27(30(37)43)20-49-28-18-29(42)41(33(28)46)19-22-7-3-1-4-8-22)15-16-38-34(47)48-24-13-11-21(12-14-24)17-26(36)32(45)39-23-9-5-2-6-10-23/h1-14,18,25-27,42,46H,15-17,19-20,35-36H2,(H2,37,43)(H,38,47)(H,39,45)(H,40,44)
InChIKeyCKJRIMFJVNMHEW-UHFFFAOYSA-N
XLogP2.02
TPSA237.05 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.80
LogP ≤ 52.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze [4-(2-amino-3-anilino-3-oxopropyl)phenyl] N-[3-amino-4-[[1-amino-3-(1-benzyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate with MolForge

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Related Compounds

[4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentyl]carbamate
CID 130232764
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanamide
CID 14991605
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
2-amino-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 43841950
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71407994
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
(2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
CID 169180651
[(5S)-6-amino-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl] carbamate
CID 175180688
(2S)-2-amino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(4-chlorophenyl)propanamide;dihydrochloride
CID 70254310

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3-anilino-3-oxopropyl)phenyl] N-[3-amino-4-[[1-amino-3-(1-benzyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate?
The IUPAC name of [4-(2-amino-3-anilino-3-oxopropyl)phenyl] N-[3-amino-4-[[1-amino-3-(1-benzyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate (CID 123502966) is [4-(2-amino-3-anilino-3-oxopropyl)phenyl] N-[3-amino-4-[[1-amino-3-(1-benzyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for [4-(2-amino-3-anilino-3-oxopropyl)phenyl] N-[3-amino-4-[[1-amino-3-(1-benzyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for [4-(2-amino-3-anilino-3-oxopropyl)phenyl] N-[3-amino-4-[[1-amino-3-(1-benzyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate is NC(=O)C(CSc1cc(O)n(Cc2ccccc2)c1O)NC(=O)C(N)CCNC(=O)Oc1ccc(CC(N)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of [4-(2-amino-3-anilino-3-oxopropyl)phenyl] N-[3-amino-4-[[1-amino-3-(1-benzyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate?
The InChIKey is CKJRIMFJVNMHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O7S/c35-25(31(44)40-27(30(37)43)20-49-28-18-29(42)41(33(28)46)19-22-7-3-1-4-8-22)15-16-38-34(47)48-24-13-11-21(12-14-24)17-26(36)32(45)39-23-9-5-2-6-10-23/h1-14,18,25-27,42,46H,15-17,19-20,35-36H2,(H2,37,43)(H,38,47)(H,39,45)(H,40,44).
What are the key properties of [4-(2-amino-3-anilino-3-oxopropyl)phenyl] N-[3-amino-4-[[1-amino-3-(1-benzyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate?
[4-(2-amino-3-anilino-3-oxopropyl)phenyl] N-[3-amino-4-[[1-amino-3-(1-benzyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate has a molecular weight of 689.80 g/mol, XLogP of 2.02, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3-anilino-3-oxopropyl)phenyl] N-[3-amino-4-[[1-amino-3-(1-benzyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 123502966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).