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

C27H37BrN4O6 — CID 6539224

IUPACN-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-(3-methoxypropylamino)-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCOCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIInChI=1S/C27H37BrN4O6/c1-18(2)25(32-26(35)21-7-4-5-12-29-21)27(36)31-22(17-38-16-19-8-10-20(28)11-9-19)23(33)15-24(34)30-13-6-14-37-3/h4-5,7-12,18,22-23,25,33H,6,13-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1
InChIKeyXMJPTXATQLUYFX-LSQMVHIFSA-N
MW593.52 g/mol
LogP2.20
Rot. Bonds16

About N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-(3-methoxypropylamino)-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-(3-methoxypropylamino)-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 6539224) has the molecular formula C27H37BrN4O6 and a molecular weight of 593.52 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-(3-methoxypropylamino)-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-(3-methoxypropylamino)-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
PubChem CID6539224
Molecular FormulaC27H37BrN4O6
Molecular Weight593.52 g/mol
Exact Mass592.19
IUPAC NameN-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-(3-methoxypropylamino)-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCOCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIInChI=1S/C27H37BrN4O6/c1-18(2)25(32-26(35)21-7-4-5-12-29-21)27(36)31-22(17-38-16-19-8-10-20(28)11-9-19)23(33)15-24(34)30-13-6-14-37-3/h4-5,7-12,18,22-23,25,33H,6,13-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1
InChIKeyXMJPTXATQLUYFX-LSQMVHIFSA-N
XLogP2.20
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.52
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(3-methoxypropylamino)-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-(3-methoxypropylamino)-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 6539224) is N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-(3-methoxypropylamino)-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-(3-methoxypropylamino)-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-(3-methoxypropylamino)-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is COCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-(3-methoxypropylamino)-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The InChIKey is XMJPTXATQLUYFX-LSQMVHIFSA-N. The full InChI is InChI=1S/C27H37BrN4O6/c1-18(2)25(32-26(35)21-7-4-5-12-29-21)27(36)31-22(17-38-16-19-8-10-20(28)11-9-19)23(33)15-24(34)30-13-6-14-37-3/h4-5,7-12,18,22-23,25,33H,6,13-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-(3-methoxypropylamino)-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-(3-methoxypropylamino)-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide has a molecular weight of 593.52 g/mol, XLogP of 2.20, 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-(3-methoxypropylamino)-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 6539224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).