pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate

C41H50N6O7 — CID 54056833

IUPACpyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate
SMILESCC(C)[C@H](N)C(=O)N(C(=O)OCc1ccccn1)C(Cc1ccccc1)C(O)C(Cc1ccccc1)N(C(=O)OCc1ccccn1)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C41H50N6O7/c1-27(2)35(42)38(49)46(40(51)53-25-31-19-11-13-21-44-31)33(23-29-15-7-5-8-16-29)37(48)34(24-30-17-9-6-10-18-30)47(39(50)36(43)28(3)4)41(52)54-26-32-20-12-14-22-45-32/h5-22,27-28,33-37,48H,23-26,42-43H2,1-4H3/t33?,34?,35-,36-,37?/m0/s1
InChIKeyLWVPGIFXDDJREC-KBZGZQAPSA-N
MW738.89 g/mol
LogP4.66
Rot. Bonds16

About pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate

pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate (PubChem CID 54056833) has the molecular formula C41H50N6O7 and a molecular weight of 738.89 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate
PubChem CID54056833
Molecular FormulaC41H50N6O7
Molecular Weight738.89 g/mol
Exact Mass738.37
IUPAC Namepyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate
SMILESCC(C)[C@H](N)C(=O)N(C(=O)OCc1ccccn1)C(Cc1ccccc1)C(O)C(Cc1ccccc1)N(C(=O)OCc1ccccn1)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C41H50N6O7/c1-27(2)35(42)38(49)46(40(51)53-25-31-19-11-13-21-44-31)33(23-29-15-7-5-8-16-29)37(48)34(24-30-17-9-6-10-18-30)47(39(50)36(43)28(3)4)41(52)54-26-32-20-12-14-22-45-32/h5-22,27-28,33-37,48H,23-26,42-43H2,1-4H3/t33?,34?,35-,36-,37?/m0/s1
InChIKeyLWVPGIFXDDJREC-KBZGZQAPSA-N
XLogP4.66
TPSA191.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate?
The IUPAC name of pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate (CID 54056833) is pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate.
What is the SMILES notation for pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate?
The canonical SMILES for pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate is CC(C)[C@H](N)C(=O)N(C(=O)OCc1ccccn1)C(Cc1ccccc1)C(O)C(Cc1ccccc1)N(C(=O)OCc1ccccn1)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate?
The InChIKey is LWVPGIFXDDJREC-KBZGZQAPSA-N. The full InChI is InChI=1S/C41H50N6O7/c1-27(2)35(42)38(49)46(40(51)53-25-31-19-11-13-21-44-31)33(23-29-15-7-5-8-16-29)37(48)34(24-30-17-9-6-10-18-30)47(39(50)36(43)28(3)4)41(52)54-26-32-20-12-14-22-45-32/h5-22,27-28,33-37,48H,23-26,42-43H2,1-4H3/t33?,34?,35-,36-,37?/m0/s1.
What are the key properties of pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate?
pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate has a molecular weight of 738.89 g/mol, XLogP of 4.66, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3-hydroxy-1,5-diphenylpentan-2-yl]carbamate is sourced from PubChem (CID 54056833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).