(2S)-2-[[(2S)-3-carboxy-2-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid

C18H29N7O8 — CID 10504583

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O)C(=O)O
InChIInChI=1S/C18H29N7O8/c1-8(2)13(16(31)32)24-14(29)10(6-12(27)28)22-11(26)7-25-15(30)9(23-18(25)33)4-3-5-21-17(19)20/h8-10,13H,3-7H2,1-2H3,(H,22,26)(H,23,33)(H,24,29)(H,27,28)(H,31,32)(H4,19,20,21)/t9-,10-,13-/m0/s1
InChIKeyIUDWIMJAEUAQKK-KWBADKCTSA-N
MW471.47 g/mol
LogP-2.85
Rot. Bonds13

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

(2S)-2-[[(2S)-3-carboxy-2-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 10504583) has the molecular formula C18H29N7O8 and a molecular weight of 471.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
PubChem CID10504583
Molecular FormulaC18H29N7O8
Molecular Weight471.47 g/mol
Exact Mass471.21
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O)C(=O)O
InChIInChI=1S/C18H29N7O8/c1-8(2)13(16(31)32)24-14(29)10(6-12(27)28)22-11(26)7-25-15(30)9(23-18(25)33)4-3-5-21-17(19)20/h8-10,13H,3-7H2,1-2H3,(H,22,26)(H,23,33)(H,24,29)(H,27,28)(H,31,32)(H4,19,20,21)/t9-,10-,13-/m0/s1
InChIKeyIUDWIMJAEUAQKK-KWBADKCTSA-N
XLogP-2.85
TPSA246.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 5-2.85
H-Bond Donors ≤ 57
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 (2S)-2-[[(2S)-3-carboxy-2-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 10504583) is (2S)-2-[[(2S)-3-carboxy-2-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is IUDWIMJAEUAQKK-KWBADKCTSA-N. The full InChI is InChI=1S/C18H29N7O8/c1-8(2)13(16(31)32)24-14(29)10(6-12(27)28)22-11(26)7-25-15(30)9(23-18(25)33)4-3-5-21-17(19)20/h8-10,13H,3-7H2,1-2H3,(H,22,26)(H,23,33)(H,24,29)(H,27,28)(H,31,32)(H4,19,20,21)/t9-,10-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 471.47 g/mol, XLogP of -2.85, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10504583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).