tert-butyl N-[(2S)-1-[[(2R)-1-[[9-(dimethylamino)-9-oxononyl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C35H52N4O5 — CID 10555683

IUPACtert-butyl N-[(2S)-1-[[(2R)-1-[[9-(dimethylamino)-9-oxononyl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(C)C(=O)CCCCCCCCNC(=O)[C@@](C)(Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H52N4O5/c1-34(2,3)44-33(43)37-29(25-27-19-13-11-14-20-27)31(41)38-35(4,26-28-21-15-12-16-22-28)32(42)36-24-18-10-8-7-9-17-23-30(40)39(5)6/h11-16,19-22,29H,7-10,17-18,23-26H2,1-6H3,(H,36,42)(H,37,43)(H,38,41)/t29-,35+/m0/s1
InChIKeyZAVVKFAGSUSJJR-WHMAPKLYSA-N
MW608.82 g/mol
LogP5.18
Rot. Bonds17

About tert-butyl N-[(2S)-1-[[(2R)-1-[[9-(dimethylamino)-9-oxononyl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2R)-1-[[9-(dimethylamino)-9-oxononyl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 10555683) has the molecular formula C35H52N4O5 and a molecular weight of 608.82 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R)-1-[[9-(dimethylamino)-9-oxononyl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2R)-1-[[9-(dimethylamino)-9-oxononyl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID10555683
Molecular FormulaC35H52N4O5
Molecular Weight608.82 g/mol
Exact Mass608.39
IUPAC Nametert-butyl N-[(2S)-1-[[(2R)-1-[[9-(dimethylamino)-9-oxononyl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(C)C(=O)CCCCCCCCNC(=O)[C@@](C)(Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H52N4O5/c1-34(2,3)44-33(43)37-29(25-27-19-13-11-14-20-27)31(41)38-35(4,26-28-21-15-12-16-22-28)32(42)36-24-18-10-8-7-9-17-23-30(40)39(5)6/h11-16,19-22,29H,7-10,17-18,23-26H2,1-6H3,(H,36,42)(H,37,43)(H,38,41)/t29-,35+/m0/s1
InChIKeyZAVVKFAGSUSJJR-WHMAPKLYSA-N
XLogP5.18
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.82
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-[[9-(dimethylamino)-9-oxononyl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-[[9-(dimethylamino)-9-oxononyl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 10555683) is tert-butyl N-[(2S)-1-[[(2R)-1-[[9-(dimethylamino)-9-oxononyl]amino]-2-methyl-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-[[(2R)-1-[[9-(dimethylamino)-9-oxononyl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R)-1-[[9-(dimethylamino)-9-oxononyl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CN(C)C(=O)CCCCCCCCNC(=O)[C@@](C)(Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R)-1-[[9-(dimethylamino)-9-oxononyl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is ZAVVKFAGSUSJJR-WHMAPKLYSA-N. The full InChI is InChI=1S/C35H52N4O5/c1-34(2,3)44-33(43)37-29(25-27-19-13-11-14-20-27)31(41)38-35(4,26-28-21-15-12-16-22-28)32(42)36-24-18-10-8-7-9-17-23-30(40)39(5)6/h11-16,19-22,29H,7-10,17-18,23-26H2,1-6H3,(H,36,42)(H,37,43)(H,38,41)/t29-,35+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2R)-1-[[9-(dimethylamino)-9-oxononyl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2R)-1-[[9-(dimethylamino)-9-oxononyl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 608.82 g/mol, XLogP of 5.18, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2R)-1-[[9-(dimethylamino)-9-oxononyl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 10555683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).