tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2S)-3-cyclohexyl-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H56N3O8P — CID 10794358

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2S)-3-cyclohexyl-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCOP(=O)(OCC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H56N3O8P/c1-8-42-45(41,43-9-2)31(39)28(22-25-18-14-11-15-19-25)35-29(37)26(20-23(3)4)34-30(38)27(21-24-16-12-10-13-17-24)36-32(40)44-33(5,6)7/h10,12-13,16-17,23,25-28,31,39H,8-9,11,14-15,18-22H2,1-7H3,(H,34,38)(H,35,37)(H,36,40)/t26-,27-,28-,31-/m0/s1
InChIKeyPEGHCNJROAEJQQ-KFZSMJGVSA-N
MW653.80 g/mol
LogP5.69
Rot. Bonds17

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2S)-3-cyclohexyl-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2S)-3-cyclohexyl-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 10794358) has the molecular formula C33H56N3O8P and a molecular weight of 653.80 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2S)-3-cyclohexyl-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2S)-3-cyclohexyl-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID10794358
Molecular FormulaC33H56N3O8P
Molecular Weight653.80 g/mol
Exact Mass653.38
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2S)-3-cyclohexyl-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCOP(=O)(OCC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H56N3O8P/c1-8-42-45(41,43-9-2)31(39)28(22-25-18-14-11-15-19-25)35-29(37)26(20-23(3)4)34-30(38)27(21-24-16-12-10-13-17-24)36-32(40)44-33(5,6)7/h10,12-13,16-17,23,25-28,31,39H,8-9,11,14-15,18-22H2,1-7H3,(H,34,38)(H,35,37)(H,36,40)/t26-,27-,28-,31-/m0/s1
InChIKeyPEGHCNJROAEJQQ-KFZSMJGVSA-N
XLogP5.69
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.80
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2S)-3-cyclohexyl-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-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-[[(1S,2S)-3-cyclohexyl-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2S)-3-cyclohexyl-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 10794358) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2S)-3-cyclohexyl-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2S)-3-cyclohexyl-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2S)-3-cyclohexyl-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCOP(=O)(OCC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2S)-3-cyclohexyl-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is PEGHCNJROAEJQQ-KFZSMJGVSA-N. The full InChI is InChI=1S/C33H56N3O8P/c1-8-42-45(41,43-9-2)31(39)28(22-25-18-14-11-15-19-25)35-29(37)26(20-23(3)4)34-30(38)27(21-24-16-12-10-13-17-24)36-32(40)44-33(5,6)7/h10,12-13,16-17,23,25-28,31,39H,8-9,11,14-15,18-22H2,1-7H3,(H,34,38)(H,35,37)(H,36,40)/t26-,27-,28-,31-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2S)-3-cyclohexyl-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2S)-3-cyclohexyl-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 653.80 g/mol, XLogP of 5.69, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S,2S)-3-cyclohexyl-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 10794358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).