(2S,3S)-N-[(2S,3S)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide

C29H43N5O3 — CID 66891642

IUPAC(2S,3S)-N-[(2S,3S)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNCC(C)C)N1CCN(Cc2cccnc2)C1=O
InChIInChI=1S/C29H43N5O3/c1-5-22(4)27(34-15-14-33(29(34)37)20-24-12-9-13-30-18-24)28(36)32-25(16-23-10-7-6-8-11-23)26(35)19-31-17-21(2)3/h6-13,18,21-22,25-27,31,35H,5,14-17,19-20H2,1-4H3,(H,32,36)/t22-,25-,26-,27-/m0/s1
InChIKeyKJPIHHZWTJPSED-OXCFDMGDSA-N
MW509.70 g/mol
LogP3.07
Rot. Bonds14

About (2S,3S)-N-[(2S,3S)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide

(2S,3S)-N-[(2S,3S)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide (PubChem CID 66891642) has the molecular formula C29H43N5O3 and a molecular weight of 509.70 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3S)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2S,3S)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide
PubChem CID66891642
Molecular FormulaC29H43N5O3
Molecular Weight509.70 g/mol
Exact Mass509.34
IUPAC Name(2S,3S)-N-[(2S,3S)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNCC(C)C)N1CCN(Cc2cccnc2)C1=O
InChIInChI=1S/C29H43N5O3/c1-5-22(4)27(34-15-14-33(29(34)37)20-24-12-9-13-30-18-24)28(36)32-25(16-23-10-7-6-8-11-23)26(35)19-31-17-21(2)3/h6-13,18,21-22,25-27,31,35H,5,14-17,19-20H2,1-4H3,(H,32,36)/t22-,25-,26-,27-/m0/s1
InChIKeyKJPIHHZWTJPSED-OXCFDMGDSA-N
XLogP3.07
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.70
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-N-[(2S,3S)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S,3S)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide?
The IUPAC name of (2S,3S)-N-[(2S,3S)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide (CID 66891642) is (2S,3S)-N-[(2S,3S)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide.
What is the SMILES notation for (2S,3S)-N-[(2S,3S)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide?
The canonical SMILES for (2S,3S)-N-[(2S,3S)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNCC(C)C)N1CCN(Cc2cccnc2)C1=O.
What is the InChIKey of (2S,3S)-N-[(2S,3S)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide?
The InChIKey is KJPIHHZWTJPSED-OXCFDMGDSA-N. The full InChI is InChI=1S/C29H43N5O3/c1-5-22(4)27(34-15-14-33(29(34)37)20-24-12-9-13-30-18-24)28(36)32-25(16-23-10-7-6-8-11-23)26(35)19-31-17-21(2)3/h6-13,18,21-22,25-27,31,35H,5,14-17,19-20H2,1-4H3,(H,32,36)/t22-,25-,26-,27-/m0/s1.
What are the key properties of (2S,3S)-N-[(2S,3S)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide?
(2S,3S)-N-[(2S,3S)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide has a molecular weight of 509.70 g/mol, XLogP of 3.07, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2S,3S)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanamide is sourced from PubChem (CID 66891642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).