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

C39H50N6O9 — CID 11764107

About N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-hydroxy-5-oxopentan-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]-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 11764107) has the molecular formula C39H50N6O9 and a molecular weight of 746.86 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]-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
• PubChem CID: 11764107
• Molecular Formula: C39H50N6O9
• Molecular Weight: 746.86 g/mol
• Exact Mass: 746.36
• IUPAC Name: N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
• InChI: InChI=1S/C39H50N6O9/c1-22(2)16-29(36(40)48)43-37(49)24(5)42-34(47)18-31(46)30(44-39(51)35(23(3)4)45-38(50)28-8-6-7-15-41-28)20-52-19-25-9-11-26(12-10-25)27-13-14-32-33(17-27)54-21-53-32/h6-15,17,22-24,29-31,35,46H,16,18-21H2,1-5H3,(H2,40,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)/t24-,29-,30-,31-,35-/m0/s1
• InChIKey: VNEWNIQYPOVEAM-YZSMECEKSA-N
• XLogP: 2.21
• TPSA: 220.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.86
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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]-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-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)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 11764107) is N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-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)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-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)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-hydroxy-5-oxopentan-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](COCc1ccc(-c2ccc3c(c2)OCO3)cc1)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]-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide?

The InChIKey is VNEWNIQYPOVEAM-YZSMECEKSA-N. The full InChI is InChI=1S/C39H50N6O9/c1-22(2)16-29(36(40)48)43-37(49)24(5)42-34(47)18-31(46)30(44-39(51)35(23(3)4)45-38(50)28-8-6-7-15-41-28)20-52-19-25-9-11-26(12-10-25)27-13-14-32-33(17-27)54-21-53-32/h6-15,17,22-24,29-31,35,46H,16,18-21H2,1-5H3,(H2,40,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)/t24-,29-,30-,31-,35-/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]-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-hydroxy-5-oxopentan-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]-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide has a molecular weight of 746.86 g/mol, XLogP of 2.21, 19 rotatable bonds, 6 hydrogen bond donors, and 10 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]-1-[[4-(1,3-benzodioxol-5-yl)phenyl]methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 11764107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).