(2S)-2-[[(2S)-2-[[(2S)-2-[(4-decoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid

C32H45N7O7 — CID 46879277

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[(4-decoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/C32H45N7O7/c1-2-3-4-5-6-7-8-9-14-46-25-12-10-22(11-13-25)29(41)37-26(15-23-17-33-20-35-23)30(42)38-27(16-24-18-34-21-36-24)31(43)39-28(19-40)32(44)45/h10-13,17-18,20-21,26-28,40H,2-9,14-16,19H2,1H3,(H,33,35)(H,34,36)(H,37,41)(H,38,42)(H,39,43)(H,44,45)/t26-,27-,28-/m0/s1
InChIKeyFCMIFTNGEKWZNE-KCHLEUMXSA-N
MW639.75 g/mol
LogP2.28
Rot. Bonds22

About (2S)-2-[[(2S)-2-[[(2S)-2-[(4-decoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[(4-decoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 46879277) has the molecular formula C32H45N7O7 and a molecular weight of 639.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[(4-decoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[(4-decoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
PubChem CID46879277
Molecular FormulaC32H45N7O7
Molecular Weight639.75 g/mol
Exact Mass639.34
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[(4-decoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/C32H45N7O7/c1-2-3-4-5-6-7-8-9-14-46-25-12-10-22(11-13-25)29(41)37-26(15-23-17-33-20-35-23)30(42)38-27(16-24-18-34-21-36-24)31(43)39-28(19-40)32(44)45/h10-13,17-18,20-21,26-28,40H,2-9,14-16,19H2,1H3,(H,33,35)(H,34,36)(H,37,41)(H,38,42)(H,39,43)(H,44,45)/t26-,27-,28-/m0/s1
InChIKeyFCMIFTNGEKWZNE-KCHLEUMXSA-N
XLogP2.28
TPSA211.42 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 52.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(4-decoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(4-decoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid (CID 46879277) is (2S)-2-[[(2S)-2-[[(2S)-2-[(4-decoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[(4-decoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[(4-decoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid is CCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[(4-decoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is FCMIFTNGEKWZNE-KCHLEUMXSA-N. The full InChI is InChI=1S/C32H45N7O7/c1-2-3-4-5-6-7-8-9-14-46-25-12-10-22(11-13-25)29(41)37-26(15-23-17-33-20-35-23)30(42)38-27(16-24-18-34-21-36-24)31(43)39-28(19-40)32(44)45/h10-13,17-18,20-21,26-28,40H,2-9,14-16,19H2,1H3,(H,33,35)(H,34,36)(H,37,41)(H,38,42)(H,39,43)(H,44,45)/t26-,27-,28-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[(4-decoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[(4-decoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 639.75 g/mol, XLogP of 2.28, 22 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[(4-decoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 46879277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).