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

C44H63N5O6 — CID 90663934

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(benzylamino)-4-methylpentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C[C@@H](CNCc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H63N5O6/c1-30(2)23-35(29-45-28-34-21-15-10-16-22-34)46-40(51)27-39(50)36(24-31(3)4)47-41(52)37(25-32-17-11-8-12-18-32)48-42(53)38(26-33-19-13-9-14-20-33)49-43(54)55-44(5,6)7/h8-22,30-31,35-39,45,50H,23-29H2,1-7H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t35-,36-,37-,38-,39-/m0/s1
InChIKeyGBNUYVVEBXLPPJ-MQDBWYGVSA-N
MW758.02 g/mol
LogP5.45
Rot. Bonds21

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

tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(benzylamino)-4-methylpentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 90663934) has the molecular formula C44H63N5O6 and a molecular weight of 758.02 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(benzylamino)-4-methylpentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(benzylamino)-4-methylpentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID90663934
Molecular FormulaC44H63N5O6
Molecular Weight758.02 g/mol
Exact Mass757.48
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(benzylamino)-4-methylpentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C[C@@H](CNCc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H63N5O6/c1-30(2)23-35(29-45-28-34-21-15-10-16-22-34)46-40(51)27-39(50)36(24-31(3)4)47-41(52)37(25-32-17-11-8-12-18-32)48-42(53)38(26-33-19-13-9-14-20-33)49-43(54)55-44(5,6)7/h8-22,30-31,35-39,45,50H,23-29H2,1-7H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t35-,36-,37-,38-,39-/m0/s1
InChIKeyGBNUYVVEBXLPPJ-MQDBWYGVSA-N
XLogP5.45
TPSA157.89 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.02
LogP ≤ 55.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(benzylamino)-4-methylpentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-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-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(benzylamino)-4-methylpentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(benzylamino)-4-methylpentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 90663934) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(benzylamino)-4-methylpentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(benzylamino)-4-methylpentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(benzylamino)-4-methylpentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)C[C@@H](CNCc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(benzylamino)-4-methylpentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is GBNUYVVEBXLPPJ-MQDBWYGVSA-N. The full InChI is InChI=1S/C44H63N5O6/c1-30(2)23-35(29-45-28-34-21-15-10-16-22-34)46-40(51)27-39(50)36(24-31(3)4)47-41(52)37(25-32-17-11-8-12-18-32)48-42(53)38(26-33-19-13-9-14-20-33)49-43(54)55-44(5,6)7/h8-22,30-31,35-39,45,50H,23-29H2,1-7H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t35-,36-,37-,38-,39-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(benzylamino)-4-methylpentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(benzylamino)-4-methylpentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 758.02 g/mol, XLogP of 5.45, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(benzylamino)-4-methylpentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 90663934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).