N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-5-(3-phenylpropylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide

C32H39BrN4O5 — CID 6539222

IUPACN-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-5-(3-phenylpropylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCCc1ccccc1
InChIInChI=1S/C32H39BrN4O5/c1-22(2)30(37-31(40)26-12-6-7-17-34-26)32(41)36-27(21-42-20-24-13-15-25(33)16-14-24)28(38)19-29(39)35-18-8-11-23-9-4-3-5-10-23/h3-7,9-10,12-17,22,27-28,30,38H,8,11,18-21H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,30-/m0/s1
InChIKeyJSYKJQOVAIGFCW-XEVVZDEMSA-N
MW639.59 g/mol
LogP3.80
Rot. Bonds16

About N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-5-(3-phenylpropylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide

N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-5-(3-phenylpropylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 6539222) has the molecular formula C32H39BrN4O5 and a molecular weight of 639.59 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-5-(3-phenylpropylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-5-(3-phenylpropylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
PubChem CID6539222
Molecular FormulaC32H39BrN4O5
Molecular Weight639.59 g/mol
Exact Mass638.21
IUPAC NameN-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-5-(3-phenylpropylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCCc1ccccc1
InChIInChI=1S/C32H39BrN4O5/c1-22(2)30(37-31(40)26-12-6-7-17-34-26)32(41)36-27(21-42-20-24-13-15-25(33)16-14-24)28(38)19-29(39)35-18-8-11-23-9-4-3-5-10-23/h3-7,9-10,12-17,22,27-28,30,38H,8,11,18-21H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,30-/m0/s1
InChIKeyJSYKJQOVAIGFCW-XEVVZDEMSA-N
XLogP3.80
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.59
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-5-(3-phenylpropylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-5-(3-phenylpropylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 6539222) is N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-5-(3-phenylpropylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-5-(3-phenylpropylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-5-(3-phenylpropylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCCc1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-5-(3-phenylpropylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The InChIKey is JSYKJQOVAIGFCW-XEVVZDEMSA-N. The full InChI is InChI=1S/C32H39BrN4O5/c1-22(2)30(37-31(40)26-12-6-7-17-34-26)32(41)36-27(21-42-20-24-13-15-25(33)16-14-24)28(38)19-29(39)35-18-8-11-23-9-4-3-5-10-23/h3-7,9-10,12-17,22,27-28,30,38H,8,11,18-21H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,30-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-5-(3-phenylpropylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-5-(3-phenylpropylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide has a molecular weight of 639.59 g/mol, XLogP of 3.80, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-5-(3-phenylpropylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 6539222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).