(2S)-3-[acetyl-[(4R)-4-[(4-methanehydrazonoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C24H26N6O7 — CID 70094504

IUPAC(2S)-3-[acetyl-[(4R)-4-[(4-methanehydrazonoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)N(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)N1C(=O)N[C@H](Cc2ccc(C=NN)cc2)C1=O
InChIInChI=1S/C24H26N6O7/c1-15(31)29(13-20(22(33)34)28-24(36)37-14-18-5-3-2-4-6-18)30-21(32)19(27-23(30)35)11-16-7-9-17(10-8-16)12-26-25/h2-10,12,19-20H,11,13-14,25H2,1H3,(H,27,35)(H,28,36)(H,33,34)/t19-,20+/m1/s1
InChIKeyARPGTKRFYJBAKY-UXHICEINSA-N
MW510.51 g/mol
LogP0.59
Rot. Bonds10

About (2S)-3-[acetyl-[(4R)-4-[(4-methanehydrazonoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[acetyl-[(4R)-4-[(4-methanehydrazonoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 70094504) has the molecular formula C24H26N6O7 and a molecular weight of 510.51 g/mol. Its IUPAC name is (2S)-3-[acetyl-[(4R)-4-[(4-methanehydrazonoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[acetyl-[(4R)-4-[(4-methanehydrazonoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID70094504
Molecular FormulaC24H26N6O7
Molecular Weight510.51 g/mol
Exact Mass510.19
IUPAC Name(2S)-3-[acetyl-[(4R)-4-[(4-methanehydrazonoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)N(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)N1C(=O)N[C@H](Cc2ccc(C=NN)cc2)C1=O
InChIInChI=1S/C24H26N6O7/c1-15(31)29(13-20(22(33)34)28-24(36)37-14-18-5-3-2-4-6-18)30-21(32)19(27-23(30)35)11-16-7-9-17(10-8-16)12-26-25/h2-10,12,19-20H,11,13-14,25H2,1H3,(H,27,35)(H,28,36)(H,33,34)/t19-,20+/m1/s1
InChIKeyARPGTKRFYJBAKY-UXHICEINSA-N
XLogP0.59
TPSA183.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-3-[acetyl-[(4R)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70246693
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 67601161
3-[[2-[(4S)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70246084
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
(2S)-5-[acetyl(hydroxy)amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 10671382
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
3-(2-oxo-1,3-dihydroindol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 76625402
(Z,2S)-7-oxo-2-(phenylmethoxycarbonylamino)oct-4-enoic acid
CID 123915902
cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid
CID 54279840

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[acetyl-[(4R)-4-[(4-methanehydrazonoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[acetyl-[(4R)-4-[(4-methanehydrazonoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 70094504) is (2S)-3-[acetyl-[(4R)-4-[(4-methanehydrazonoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[acetyl-[(4R)-4-[(4-methanehydrazonoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[acetyl-[(4R)-4-[(4-methanehydrazonoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is CC(=O)N(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)N1C(=O)N[C@H](Cc2ccc(C=NN)cc2)C1=O.
What is the InChIKey of (2S)-3-[acetyl-[(4R)-4-[(4-methanehydrazonoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is ARPGTKRFYJBAKY-UXHICEINSA-N. The full InChI is InChI=1S/C24H26N6O7/c1-15(31)29(13-20(22(33)34)28-24(36)37-14-18-5-3-2-4-6-18)30-21(32)19(27-23(30)35)11-16-7-9-17(10-8-16)12-26-25/h2-10,12,19-20H,11,13-14,25H2,1H3,(H,27,35)(H,28,36)(H,33,34)/t19-,20+/m1/s1.
What are the key properties of (2S)-3-[acetyl-[(4R)-4-[(4-methanehydrazonoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-[acetyl-[(4R)-4-[(4-methanehydrazonoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 510.51 g/mol, XLogP of 0.59, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[acetyl-[(4R)-4-[(4-methanehydrazonoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 70094504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).