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

C38H50N6O7 — CID 11399816

IUPACN-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-5-oxo-1-[(3-phenylphenyl)methoxy]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(-c2ccccc2)c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIInChI=1S/C38H50N6O7/c1-23(2)18-30(35(39)47)42-36(48)25(5)41-33(46)20-32(45)31(22-51-21-26-12-11-15-28(19-26)27-13-7-6-8-14-27)43-38(50)34(24(3)4)44-37(49)29-16-9-10-17-40-29/h6-17,19,23-25,30-32,34,45H,18,20-22H2,1-5H3,(H2,39,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)/t25-,30-,31-,32-,34-/m0/s1
InChIKeyUGESQUIYSVISDX-BPEUDQIESA-N
MW702.85 g/mol
LogP2.48
Rot. Bonds19

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

N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-5-oxo-1-[(3-phenylphenyl)methoxy]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 11399816) has the molecular formula C38H50N6O7 and a molecular weight of 702.85 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-5-oxo-1-[(3-phenylphenyl)methoxy]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-5-oxo-1-[(3-phenylphenyl)methoxy]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
PubChem CID11399816
Molecular FormulaC38H50N6O7
Molecular Weight702.85 g/mol
Exact Mass702.37
IUPAC NameN-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-5-oxo-1-[(3-phenylphenyl)methoxy]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(-c2ccccc2)c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIInChI=1S/C38H50N6O7/c1-23(2)18-30(35(39)47)42-36(48)25(5)41-33(46)20-32(45)31(22-51-21-26-12-11-15-28(19-26)27-13-7-6-8-14-27)43-38(50)34(24(3)4)44-37(49)29-16-9-10-17-40-29/h6-17,19,23-25,30-32,34,45H,18,20-22H2,1-5H3,(H2,39,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)/t25-,30-,31-,32-,34-/m0/s1
InChIKeyUGESQUIYSVISDX-BPEUDQIESA-N
XLogP2.48
TPSA201.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.85
LogP ≤ 52.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-5-oxo-1-[(3-phenylphenyl)methoxy]pentan-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)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-5-oxo-1-[(3-phenylphenyl)methoxy]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-5-oxo-1-[(3-phenylphenyl)methoxy]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 11399816) is N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-5-oxo-1-[(3-phenylphenyl)methoxy]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-5-oxo-1-[(3-phenylphenyl)methoxy]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-5-oxo-1-[(3-phenylphenyl)methoxy]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(-c2ccccc2)c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-5-oxo-1-[(3-phenylphenyl)methoxy]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
The InChIKey is UGESQUIYSVISDX-BPEUDQIESA-N. The full InChI is InChI=1S/C38H50N6O7/c1-23(2)18-30(35(39)47)42-36(48)25(5)41-33(46)20-32(45)31(22-51-21-26-12-11-15-28(19-26)27-13-7-6-8-14-27)43-38(50)34(24(3)4)44-37(49)29-16-9-10-17-40-29/h6-17,19,23-25,30-32,34,45H,18,20-22H2,1-5H3,(H2,39,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)/t25-,30-,31-,32-,34-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-5-oxo-1-[(3-phenylphenyl)methoxy]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?
N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-5-oxo-1-[(3-phenylphenyl)methoxy]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide has a molecular weight of 702.85 g/mol, XLogP of 2.48, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-5-oxo-1-[(3-phenylphenyl)methoxy]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 11399816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).