(4S)-5-[4-(cyclopentylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid

C30H41NO4 — CID 57339614

IUPAC(4S)-5-[4-(cyclopentylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(OCC2CCCC2)cc1)NC(=O)CCCCCCc1ccccc1
InChIInChI=1S/C30H41NO4/c32-29(15-7-2-1-4-10-24-11-5-3-6-12-24)31-27(18-21-30(33)34)22-25-16-19-28(20-17-25)35-23-26-13-8-9-14-26/h3,5-6,11-12,16-17,19-20,26-27H,1-2,4,7-10,13-15,18,21-23H2,(H,31,32)(H,33,34)/t27-/m0/s1
InChIKeyRJTFCLMYPOUXPA-MHZLTWQESA-N
MW479.66 g/mol
LogP6.34
Rot. Bonds16

About (4S)-5-[4-(cyclopentylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid

(4S)-5-[4-(cyclopentylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid (PubChem CID 57339614) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is (4S)-5-[4-(cyclopentylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[4-(cyclopentylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid
PubChem CID57339614
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Name(4S)-5-[4-(cyclopentylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(OCC2CCCC2)cc1)NC(=O)CCCCCCc1ccccc1
InChIInChI=1S/C30H41NO4/c32-29(15-7-2-1-4-10-24-11-5-3-6-12-24)31-27(18-21-30(33)34)22-25-16-19-28(20-17-25)35-23-26-13-8-9-14-26/h3,5-6,11-12,16-17,19-20,26-27H,1-2,4,7-10,13-15,18,21-23H2,(H,31,32)(H,33,34)/t27-/m0/s1
InChIKeyRJTFCLMYPOUXPA-MHZLTWQESA-N
XLogP6.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (4S)-5-[4-(cyclopentylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
The IUPAC name of (4S)-5-[4-(cyclopentylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid (CID 57339614) is (4S)-5-[4-(cyclopentylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-[4-(cyclopentylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
The canonical SMILES for (4S)-5-[4-(cyclopentylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid is O=C(O)CC[C@@H](Cc1ccc(OCC2CCCC2)cc1)NC(=O)CCCCCCc1ccccc1.
What is the InChIKey of (4S)-5-[4-(cyclopentylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
The InChIKey is RJTFCLMYPOUXPA-MHZLTWQESA-N. The full InChI is InChI=1S/C30H41NO4/c32-29(15-7-2-1-4-10-24-11-5-3-6-12-24)31-27(18-21-30(33)34)22-25-16-19-28(20-17-25)35-23-26-13-8-9-14-26/h3,5-6,11-12,16-17,19-20,26-27H,1-2,4,7-10,13-15,18,21-23H2,(H,31,32)(H,33,34)/t27-/m0/s1.
What are the key properties of (4S)-5-[4-(cyclopentylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid?
(4S)-5-[4-(cyclopentylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid has a molecular weight of 479.66 g/mol, XLogP of 6.34, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[4-(cyclopentylmethoxy)phenyl]-4-(7-phenylheptanoylamino)pentanoic acid is sourced from PubChem (CID 57339614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).