3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C20H27N7O7 — CID 10050710

IUPAC3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESNC(N)=NCCC[C@@H]1NC(=O)N(CC(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)C1=O
InChIInChI=1S/C20H27N7O7/c21-18(22)23-8-4-7-13-16(29)27(19(32)25-13)10-15(28)24-9-14(17(30)31)26-20(33)34-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,24,28)(H,25,32)(H,26,33)(H,30,31)(H4,21,22,23)/t13-,14?/m0/s1
InChIKeyUKUIUQNHAUNIMO-LSLKUGRBSA-N
MW477.48 g/mol
LogP-1.54
Rot. Bonds12

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

3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 10050710) has the molecular formula C20H27N7O7 and a molecular weight of 477.48 g/mol. Its IUPAC name is 3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID10050710
Molecular FormulaC20H27N7O7
Molecular Weight477.48 g/mol
Exact Mass477.20
IUPAC Name3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESNC(N)=NCCC[C@@H]1NC(=O)N(CC(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)C1=O
InChIInChI=1S/C20H27N7O7/c21-18(22)23-8-4-7-13-16(29)27(19(32)25-13)10-15(28)24-9-14(17(30)31)26-20(33)34-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,24,28)(H,25,32)(H,26,33)(H,30,31)(H4,21,22,23)/t13-,14?/m0/s1
InChIKeyUKUIUQNHAUNIMO-LSLKUGRBSA-N
XLogP-1.54
TPSA218.54 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 5-1.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 10050710) is 3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is NC(N)=NCCC[C@@H]1NC(=O)N(CC(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)C1=O.
What is the InChIKey of 3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is UKUIUQNHAUNIMO-LSLKUGRBSA-N. The full InChI is InChI=1S/C20H27N7O7/c21-18(22)23-8-4-7-13-16(29)27(19(32)25-13)10-15(28)24-9-14(17(30)31)26-20(33)34-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,24,28)(H,25,32)(H,26,33)(H,30,31)(H4,21,22,23)/t13-,14?/m0/s1.
What are the key properties of 3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 477.48 g/mol, XLogP of -1.54, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 10050710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).