N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide

C32H39BrN4O6 — CID 6539225

IUPACN-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCOc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(Br)cc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)c1
InChIInChI=1S/C32H39BrN4O6/c1-21(2)30(37-31(40)26-9-4-5-15-34-26)32(41)36-27(20-43-19-23-10-12-24(33)13-11-23)28(38)18-29(39)35-16-14-22-7-6-8-25(17-22)42-3/h4-13,15,17,21,27-28,30,38H,14,16,18-20H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,30-/m0/s1
InChIKeyUVKYOKLNBSINDL-XEVVZDEMSA-N
MW655.59 g/mol
LogP3.42
Rot. Bonds16

About N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide

N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 6539225) has the molecular formula C32H39BrN4O6 and a molecular weight of 655.59 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxopentan-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-[2-(3-methoxyphenyl)ethylamino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
PubChem CID6539225
Molecular FormulaC32H39BrN4O6
Molecular Weight655.59 g/mol
Exact Mass654.21
IUPAC NameN-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCOc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(Br)cc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)c1
InChIInChI=1S/C32H39BrN4O6/c1-21(2)30(37-31(40)26-9-4-5-15-34-26)32(41)36-27(20-43-19-23-10-12-24(33)13-11-23)28(38)18-29(39)35-16-14-22-7-6-8-25(17-22)42-3/h4-13,15,17,21,27-28,30,38H,14,16,18-20H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,30-/m0/s1
InChIKeyUVKYOKLNBSINDL-XEVVZDEMSA-N
XLogP3.42
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.59
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide with MolForge

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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-[2-(3-methoxyphenyl)ethylamino]-5-oxopentan-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-[2-(3-methoxyphenyl)ethylamino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 6539225) is N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxopentan-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-[2-(3-methoxyphenyl)ethylamino]-5-oxopentan-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-[2-(3-methoxyphenyl)ethylamino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(Br)cc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The InChIKey is UVKYOKLNBSINDL-XEVVZDEMSA-N. The full InChI is InChI=1S/C32H39BrN4O6/c1-21(2)30(37-31(40)26-9-4-5-15-34-26)32(41)36-27(20-43-19-23-10-12-24(33)13-11-23)28(38)18-29(39)35-16-14-22-7-6-8-25(17-22)42-3/h4-13,15,17,21,27-28,30,38H,14,16,18-20H2,1-3H3,(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-[2-(3-methoxyphenyl)ethylamino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide has a molecular weight of 655.59 g/mol, XLogP of 3.42, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 6539225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).