tert-butyl N-[1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate

C44H62N6O7 — CID 90662802

IUPACtert-butyl N-[1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIInChI=1S/C44H62N6O7/c1-9-30(4)38(40(54)46-28-33-22-16-17-23-45-33)49-37(52)26-36(51)34(24-29(2)3)47-39(53)35(25-31-18-12-10-13-19-31)48-41(55)44(8,27-32-20-14-11-15-21-32)50-42(56)57-43(5,6)7/h10-23,29-30,34-36,38,51H,9,24-28H2,1-8H3,(H,46,54)(H,47,53)(H,48,55)(H,49,52)(H,50,56)/t30-,34-,35-,36-,38-,44?/m0/s1
InChIKeyDLWWPCJEFVDWAV-QEIPATGSSA-N
MW787.02 g/mol
LogP4.76
Rot. Bonds20

About tert-butyl N-[1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 90662802) has the molecular formula C44H62N6O7 and a molecular weight of 787.02 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID90662802
Molecular FormulaC44H62N6O7
Molecular Weight787.02 g/mol
Exact Mass786.47
IUPAC Nametert-butyl N-[1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIInChI=1S/C44H62N6O7/c1-9-30(4)38(40(54)46-28-33-22-16-17-23-45-33)49-37(52)26-36(51)34(24-29(2)3)47-39(53)35(25-31-18-12-10-13-19-31)48-41(55)44(8,27-32-20-14-11-15-21-32)50-42(56)57-43(5,6)7/h10-23,29-30,34-36,38,51H,9,24-28H2,1-8H3,(H,46,54)(H,47,53)(H,48,55)(H,49,52)(H,50,56)/t30-,34-,35-,36-,38-,44?/m0/s1
InChIKeyDLWWPCJEFVDWAV-QEIPATGSSA-N
XLogP4.76
TPSA187.85 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.02
LogP ≤ 54.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate (CID 90662802) is tert-butyl N-[1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1.
What is the InChIKey of tert-butyl N-[1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is DLWWPCJEFVDWAV-QEIPATGSSA-N. The full InChI is InChI=1S/C44H62N6O7/c1-9-30(4)38(40(54)46-28-33-22-16-17-23-45-33)49-37(52)26-36(51)34(24-29(2)3)47-39(53)35(25-31-18-12-10-13-19-31)48-41(55)44(8,27-32-20-14-11-15-21-32)50-42(56)57-43(5,6)7/h10-23,29-30,34-36,38,51H,9,24-28H2,1-8H3,(H,46,54)(H,47,53)(H,48,55)(H,49,52)(H,50,56)/t30-,34-,35-,36-,38-,44?/m0/s1.
What are the key properties of tert-butyl N-[1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 787.02 g/mol, XLogP of 4.76, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 90662802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).