benzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C41H49N5O6 — CID 3011027

IUPACbenzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccnc1)C(C)C
InChIInChI=1S/C41H49N5O6/c1-27(2)35(45-38(48)32-21-14-22-42-25-32)39(49)43-33(23-29-15-8-5-9-16-29)37(47)34(24-30-17-10-6-11-18-30)44-40(50)36(28(3)4)46-41(51)52-26-31-19-12-7-13-20-31/h5-22,25,27-28,33-37,47H,23-24,26H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)(H,46,51)/t33-,34-,35-,36-,37+/m0/s1
InChIKeyXQZNHLAIEFLMPP-KWKSCYRGSA-N
MW707.87 g/mol
LogP4.60
Rot. Bonds17

About benzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 3011027) has the molecular formula C41H49N5O6 and a molecular weight of 707.87 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID3011027
Molecular FormulaC41H49N5O6
Molecular Weight707.87 g/mol
Exact Mass707.37
IUPAC Namebenzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccnc1)C(C)C
InChIInChI=1S/C41H49N5O6/c1-27(2)35(45-38(48)32-21-14-22-42-25-32)39(49)43-33(23-29-15-8-5-9-16-29)37(47)34(24-30-17-10-6-11-18-30)44-40(50)36(28(3)4)46-41(51)52-26-31-19-12-7-13-20-31/h5-22,25,27-28,33-37,47H,23-24,26H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)(H,46,51)/t33-,34-,35-,36-,37+/m0/s1
InChIKeyXQZNHLAIEFLMPP-KWKSCYRGSA-N
XLogP4.60
TPSA158.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.87
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 3011027) is benzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccnc1)C(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XQZNHLAIEFLMPP-KWKSCYRGSA-N. The full InChI is InChI=1S/C41H49N5O6/c1-27(2)35(45-38(48)32-21-14-22-42-25-32)39(49)43-33(23-29-15-8-5-9-16-29)37(47)34(24-30-17-10-6-11-18-30)44-40(50)36(28(3)4)46-41(51)52-26-31-19-12-7-13-20-31/h5-22,25,27-28,33-37,47H,23-24,26H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)(H,46,51)/t33-,34-,35-,36-,37+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 707.87 g/mol, XLogP of 4.60, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-3-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 3011027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).