N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide

C28H38N4O3 — CID 10073810

IUPACN-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCC2)cc(N2CCCC2=O)c1
InChIInChI=1S/C28H38N4O3/c1-2-29-23-16-21(17-24(18-23)32-14-8-13-27(32)34)28(35)31-25(15-20-9-4-3-5-10-20)26(33)19-30-22-11-6-7-12-22/h3-5,9-10,16-18,22,25-26,29-30,33H,2,6-8,11-15,19H2,1H3,(H,31,35)/t25-,26+/m0/s1
InChIKeyNTZXVJXVQDVOLV-IZZNHLLZSA-N
MW478.64 g/mol
LogP3.48
Rot. Bonds11

About N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide

N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 10073810) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID10073810
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC NameN-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCC2)cc(N2CCCC2=O)c1
InChIInChI=1S/C28H38N4O3/c1-2-29-23-16-21(17-24(18-23)32-14-8-13-27(32)34)28(35)31-25(15-20-9-4-3-5-10-20)26(33)19-30-22-11-6-7-12-22/h3-5,9-10,16-18,22,25-26,29-30,33H,2,6-8,11-15,19H2,1H3,(H,31,35)/t25-,26+/m0/s1
InChIKeyNTZXVJXVQDVOLV-IZZNHLLZSA-N
XLogP3.48
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (CID 10073810) is N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCC2)cc(N2CCCC2=O)c1.
What is the InChIKey of N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is NTZXVJXVQDVOLV-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-2-29-23-16-21(17-24(18-23)32-14-8-13-27(32)34)28(35)31-25(15-20-9-4-3-5-10-20)26(33)19-30-22-11-6-7-12-22/h3-5,9-10,16-18,22,25-26,29-30,33H,2,6-8,11-15,19H2,1H3,(H,31,35)/t25-,26+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide?
N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 478.64 g/mol, XLogP of 3.48, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 10073810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).