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

C29H39BrN4O5 — CID 6539227

IUPACN-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-(cyclohexylamino)-3-hydroxy-5-oxopentan-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)NC1CCCCC1
InChIInChI=1S/C29H39BrN4O5/c1-19(2)27(34-28(37)23-10-6-7-15-31-23)29(38)33-24(18-39-17-20-11-13-21(30)14-12-20)25(35)16-26(36)32-22-8-4-3-5-9-22/h6-7,10-15,19,22,24-25,27,35H,3-5,8-9,16-18H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t24-,25-,27-/m0/s1
InChIKeyYVXJTOJAKZGMGP-KLJDGLGGSA-N
MW603.56 g/mol
LogP3.50
Rot. Bonds13

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

N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-(cyclohexylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 6539227) has the molecular formula C29H39BrN4O5 and a molecular weight of 603.56 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-(cyclohexylamino)-3-hydroxy-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]-5-(cyclohexylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
PubChem CID6539227
Molecular FormulaC29H39BrN4O5
Molecular Weight603.56 g/mol
Exact Mass602.21
IUPAC NameN-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-(cyclohexylamino)-3-hydroxy-5-oxopentan-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)NC1CCCCC1
InChIInChI=1S/C29H39BrN4O5/c1-19(2)27(34-28(37)23-10-6-7-15-31-23)29(38)33-24(18-39-17-20-11-13-21(30)14-12-20)25(35)16-26(36)32-22-8-4-3-5-9-22/h6-7,10-15,19,22,24-25,27,35H,3-5,8-9,16-18H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t24-,25-,27-/m0/s1
InChIKeyYVXJTOJAKZGMGP-KLJDGLGGSA-N
XLogP3.50
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.56
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-(cyclohexylamino)-3-hydroxy-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]-5-(cyclohexylamino)-3-hydroxy-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]-5-(cyclohexylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 6539227) is N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-(cyclohexylamino)-3-hydroxy-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]-5-(cyclohexylamino)-3-hydroxy-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]-5-(cyclohexylamino)-3-hydroxy-5-oxopentan-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)NC1CCCCC1.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-(cyclohexylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The InChIKey is YVXJTOJAKZGMGP-KLJDGLGGSA-N. The full InChI is InChI=1S/C29H39BrN4O5/c1-19(2)27(34-28(37)23-10-6-7-15-31-23)29(38)33-24(18-39-17-20-11-13-21(30)14-12-20)25(35)16-26(36)32-22-8-4-3-5-9-22/h6-7,10-15,19,22,24-25,27,35H,3-5,8-9,16-18H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t24-,25-,27-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-(cyclohexylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-5-(cyclohexylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide has a molecular weight of 603.56 g/mol, XLogP of 3.50, 13 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]-5-(cyclohexylamino)-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 6539227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).