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

C20H28N8O6 — CID 59873383

IUPAC(2S)-2-(benzylcarbamoylamino)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid
SMILESNC(N)=NCCC[C@@H]1NC(=O)N(CC(=O)NC[C@H](NC(=O)NCc2ccccc2)C(=O)O)C1=O
InChIInChI=1S/C20H28N8O6/c21-18(22)23-8-4-7-13-16(30)28(20(34)27-13)11-15(29)24-10-14(17(31)32)26-19(33)25-9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,24,29)(H,27,34)(H,31,32)(H4,21,22,23)(H2,25,26,33)/t13-,14-/m0/s1
InChIKeyISWJDGGFQKBKKH-KBPBESRZSA-N
MW476.49 g/mol
LogP-1.97
Rot. Bonds12

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

(2S)-2-(benzylcarbamoylamino)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid (PubChem CID 59873383) has the molecular formula C20H28N8O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is (2S)-2-(benzylcarbamoylamino)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylcarbamoylamino)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid
PubChem CID59873383
Molecular FormulaC20H28N8O6
Molecular Weight476.49 g/mol
Exact Mass476.21
IUPAC Name(2S)-2-(benzylcarbamoylamino)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid
SMILESNC(N)=NCCC[C@@H]1NC(=O)N(CC(=O)NC[C@H](NC(=O)NCc2ccccc2)C(=O)O)C1=O
InChIInChI=1S/C20H28N8O6/c21-18(22)23-8-4-7-13-16(30)28(20(34)27-13)11-15(29)24-10-14(17(31)32)26-19(33)25-9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,24,29)(H,27,34)(H,31,32)(H4,21,22,23)(H2,25,26,33)/t13-,14-/m0/s1
InChIKeyISWJDGGFQKBKKH-KBPBESRZSA-N
XLogP-1.97
TPSA221.34 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 5-1.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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 (2S)-2-(benzylcarbamoylamino)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(benzylcarbamoylamino)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid (CID 59873383) is (2S)-2-(benzylcarbamoylamino)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(benzylcarbamoylamino)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(benzylcarbamoylamino)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid is NC(N)=NCCC[C@@H]1NC(=O)N(CC(=O)NC[C@H](NC(=O)NCc2ccccc2)C(=O)O)C1=O.
What is the InChIKey of (2S)-2-(benzylcarbamoylamino)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid?
The InChIKey is ISWJDGGFQKBKKH-KBPBESRZSA-N. The full InChI is InChI=1S/C20H28N8O6/c21-18(22)23-8-4-7-13-16(30)28(20(34)27-13)11-15(29)24-10-14(17(31)32)26-19(33)25-9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,24,29)(H,27,34)(H,31,32)(H4,21,22,23)(H2,25,26,33)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-(benzylcarbamoylamino)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid?
(2S)-2-(benzylcarbamoylamino)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid has a molecular weight of 476.49 g/mol, XLogP of -1.97, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylcarbamoylamino)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 59873383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).