(2S)-3-[acetyl-[5-[2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-sulfanylidene-1H-imidazol-3-yl]amino]-2-(1-adamantylmethoxycarbonylamino)propanoic acid

C30H39N7O6S — CID 91281316

IUPAC(2S)-3-[acetyl-[5-[2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-sulfanylidene-1H-imidazol-3-yl]amino]-2-(1-adamantylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)N(C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)O)n1c(O)c(CC(N)Cc2nc3ccccc3[nH]2)[nH]c1=S
InChIInChI=1S/C30H39N7O6S/c1-16(38)36(14-24(27(40)41)35-29(42)43-15-30-11-17-6-18(12-30)8-19(7-17)13-30)37-26(39)23(34-28(37)44)9-20(31)10-25-32-21-4-2-3-5-22(21)33-25/h2-5,17-20,24,39H,6-15,31H2,1H3,(H,32,33)(H,34,44)(H,35,42)(H,40,41)/t17?,18?,19?,20?,24-,30?/m0/s1
InChIKeyLLQYOFGEZHPVIW-VVQXHFFKSA-N
MW625.75 g/mol
LogP3.12
Rot. Bonds11

About (2S)-3-[acetyl-[5-[2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-sulfanylidene-1H-imidazol-3-yl]amino]-2-(1-adamantylmethoxycarbonylamino)propanoic acid

(2S)-3-[acetyl-[5-[2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-sulfanylidene-1H-imidazol-3-yl]amino]-2-(1-adamantylmethoxycarbonylamino)propanoic acid (PubChem CID 91281316) has the molecular formula C30H39N7O6S and a molecular weight of 625.75 g/mol. Its IUPAC name is (2S)-3-[acetyl-[5-[2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-sulfanylidene-1H-imidazol-3-yl]amino]-2-(1-adamantylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[acetyl-[5-[2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-sulfanylidene-1H-imidazol-3-yl]amino]-2-(1-adamantylmethoxycarbonylamino)propanoic acid
PubChem CID91281316
Molecular FormulaC30H39N7O6S
Molecular Weight625.75 g/mol
Exact Mass625.27
IUPAC Name(2S)-3-[acetyl-[5-[2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-sulfanylidene-1H-imidazol-3-yl]amino]-2-(1-adamantylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)N(C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)O)n1c(O)c(CC(N)Cc2nc3ccccc3[nH]2)[nH]c1=S
InChIInChI=1S/C30H39N7O6S/c1-16(38)36(14-24(27(40)41)35-29(42)43-15-30-11-17-6-18(12-30)8-19(7-17)13-30)37-26(39)23(34-28(37)44)9-20(31)10-25-32-21-4-2-3-5-22(21)33-25/h2-5,17-20,24,39H,6-15,31H2,1H3,(H,32,33)(H,34,44)(H,35,42)(H,40,41)/t17?,18?,19?,20?,24-,30?/m0/s1
InChIKeyLLQYOFGEZHPVIW-VVQXHFFKSA-N
XLogP3.12
TPSA191.59 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 53.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[acetyl-[5-[2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-sulfanylidene-1H-imidazol-3-yl]amino]-2-(1-adamantylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[acetyl-[5-[2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-sulfanylidene-1H-imidazol-3-yl]amino]-2-(1-adamantylmethoxycarbonylamino)propanoic acid (CID 91281316) is (2S)-3-[acetyl-[5-[2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-sulfanylidene-1H-imidazol-3-yl]amino]-2-(1-adamantylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[acetyl-[5-[2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-sulfanylidene-1H-imidazol-3-yl]amino]-2-(1-adamantylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[acetyl-[5-[2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-sulfanylidene-1H-imidazol-3-yl]amino]-2-(1-adamantylmethoxycarbonylamino)propanoic acid is CC(=O)N(C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)O)n1c(O)c(CC(N)Cc2nc3ccccc3[nH]2)[nH]c1=S.
What is the InChIKey of (2S)-3-[acetyl-[5-[2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-sulfanylidene-1H-imidazol-3-yl]amino]-2-(1-adamantylmethoxycarbonylamino)propanoic acid?
The InChIKey is LLQYOFGEZHPVIW-VVQXHFFKSA-N. The full InChI is InChI=1S/C30H39N7O6S/c1-16(38)36(14-24(27(40)41)35-29(42)43-15-30-11-17-6-18(12-30)8-19(7-17)13-30)37-26(39)23(34-28(37)44)9-20(31)10-25-32-21-4-2-3-5-22(21)33-25/h2-5,17-20,24,39H,6-15,31H2,1H3,(H,32,33)(H,34,44)(H,35,42)(H,40,41)/t17?,18?,19?,20?,24-,30?/m0/s1.
What are the key properties of (2S)-3-[acetyl-[5-[2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-sulfanylidene-1H-imidazol-3-yl]amino]-2-(1-adamantylmethoxycarbonylamino)propanoic acid?
(2S)-3-[acetyl-[5-[2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-sulfanylidene-1H-imidazol-3-yl]amino]-2-(1-adamantylmethoxycarbonylamino)propanoic acid has a molecular weight of 625.75 g/mol, XLogP of 3.12, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[acetyl-[5-[2-amino-3-(1H-benzimidazol-2-yl)propyl]-4-hydroxy-2-sulfanylidene-1H-imidazol-3-yl]amino]-2-(1-adamantylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 91281316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).