(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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Related Compounds

CID 158793
CID 158793
CID 446400
CID 446400
CID 725701
CID 725701
CID 23644581
CID 23644581
CID 50919282
CID 50919282
CID 10343996
CID 10343996
CID 145978643
CID 145978643
CID 149822983
CID 149822983
CID 3394278
CID 3394278
CID 71454723
CID 71454723
CID 444481
CID 444481
CID 91667424
CID 91667424

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).