benzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-oxopentyl]carbamate

C30H33N3O8 — CID 22976137

IUPACbenzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-oxopentyl]carbamate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C30H33N3O8/c34-24-11-8-20(17-26(24)36)10-13-28(38)33-23(29(39)31-16-14-21-9-12-25(35)27(37)18-21)7-4-15-32-30(40)41-19-22-5-2-1-3-6-22/h1-3,5-6,8-13,17-18,23,34-37H,4,7,14-16,19H2,(H,31,39)(H,32,40)(H,33,38)/b13-10+/t23-/m0/s1
InChIKeyDQNAASJKHLNGNY-YYVWFHOOSA-N
MW563.61 g/mol
LogP3.07
Rot. Bonds13

About benzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-oxopentyl]carbamate

benzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-oxopentyl]carbamate (PubChem CID 22976137) has the molecular formula C30H33N3O8 and a molecular weight of 563.61 g/mol. Its IUPAC name is benzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-oxopentyl]carbamate
PubChem CID22976137
Molecular FormulaC30H33N3O8
Molecular Weight563.61 g/mol
Exact Mass563.23
IUPAC Namebenzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-oxopentyl]carbamate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C30H33N3O8/c34-24-11-8-20(17-26(24)36)10-13-28(38)33-23(29(39)31-16-14-21-9-12-25(35)27(37)18-21)7-4-15-32-30(40)41-19-22-5-2-1-3-6-22/h1-3,5-6,8-13,17-18,23,34-37H,4,7,14-16,19H2,(H,31,39)(H,32,40)(H,33,38)/b13-10+/t23-/m0/s1
InChIKeyDQNAASJKHLNGNY-YYVWFHOOSA-N
XLogP3.07
TPSA177.45 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 53.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-5-oxopentyl]carbamate
CID 70164371
benzyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-[2-(4-hydroxy-3-methylphenyl)ethylamino]-4-oxobutanoate
CID 18711652
(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-phenylmethoxybutanamide
CID 6478498
(3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54470992
benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 91271817
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-oxopentyl]carbamate?
The IUPAC name of benzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-oxopentyl]carbamate (CID 22976137) is benzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-oxopentyl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-oxopentyl]carbamate?
The canonical SMILES for benzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-oxopentyl]carbamate is O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of benzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-oxopentyl]carbamate?
The InChIKey is DQNAASJKHLNGNY-YYVWFHOOSA-N. The full InChI is InChI=1S/C30H33N3O8/c34-24-11-8-20(17-26(24)36)10-13-28(38)33-23(29(39)31-16-14-21-9-12-25(35)27(37)18-21)7-4-15-32-30(40)41-19-22-5-2-1-3-6-22/h1-3,5-6,8-13,17-18,23,34-37H,4,7,14-16,19H2,(H,31,39)(H,32,40)(H,33,38)/b13-10+/t23-/m0/s1.
What are the key properties of benzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-oxopentyl]carbamate?
benzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-oxopentyl]carbamate has a molecular weight of 563.61 g/mol, XLogP of 3.07, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-5-[2-(3,4-dihydroxyphenyl)ethylamino]-4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 22976137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).