pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate

C42H52N6O8 — CID 57219735

IUPACpyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](N)C(=O)N(C(=O)OCc1ccccn1)[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)N(C(=O)OCc1ccccn1)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C42H52N6O8/c1-27(2)35(43)39(51)47(41(53)55-25-31-19-11-13-21-45-31)33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)48(40(52)36(44)28(3)4)42(54)56-26-32-20-12-14-22-46-32/h5-22,27-28,33-38,49-50H,23-26,43-44H2,1-4H3/t33-,34-,35-,36-,37+,38+/m0/s1
InChIKeyPRVCWOQFNXVTLP-AEKIIXOMSA-N
MW768.91 g/mol
LogP4.02
Rot. Bonds17

About pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate

pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 57219735) has the molecular formula C42H52N6O8 and a molecular weight of 768.91 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate
PubChem CID57219735
Molecular FormulaC42H52N6O8
Molecular Weight768.91 g/mol
Exact Mass768.38
IUPAC Namepyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](N)C(=O)N(C(=O)OCc1ccccn1)[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)N(C(=O)OCc1ccccn1)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C42H52N6O8/c1-27(2)35(43)39(51)47(41(53)55-25-31-19-11-13-21-45-31)33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)48(40(52)36(44)28(3)4)42(54)56-26-32-20-12-14-22-46-32/h5-22,27-28,33-38,49-50H,23-26,43-44H2,1-4H3/t33-,34-,35-,36-,37+,38+/m0/s1
InChIKeyPRVCWOQFNXVTLP-AEKIIXOMSA-N
XLogP4.02
TPSA211.50 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.91
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate (CID 57219735) is pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate is CC(C)[C@H](N)C(=O)N(C(=O)OCc1ccccn1)[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](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-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is PRVCWOQFNXVTLP-AEKIIXOMSA-N. The full InChI is InChI=1S/C42H52N6O8/c1-27(2)35(43)39(51)47(41(53)55-25-31-19-11-13-21-45-31)33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)48(40(52)36(44)28(3)4)42(54)56-26-32-20-12-14-22-46-32/h5-22,27-28,33-38,49-50H,23-26,43-44H2,1-4H3/t33-,34-,35-,36-,37+,38+/m0/s1.
What are the key properties of pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate?
pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 768.91 g/mol, XLogP of 4.02, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-2-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 57219735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).