tert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate

C21H40N4O6 — CID 68854822

IUPACtert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](CNC(=O)[C@@H]1C[C@@H](O)CN1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H40N4O6/c1-20(2,3)30-18(28)22-10-8-7-9-14(25-19(29)31-21(4,5)6)12-24-17(27)16-11-15(26)13-23-16/h14-16,23,26H,7-13H2,1-6H3,(H,22,28)(H,24,27)(H,25,29)/t14-,15+,16-/m0/s1
InChIKeyYQOLRQYCUQJQLD-XHSDSOJGSA-N
MW444.57 g/mol
LogP1.41
Rot. Bonds9

About tert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate (PubChem CID 68854822) has the molecular formula C21H40N4O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
PubChem CID68854822
Molecular FormulaC21H40N4O6
Molecular Weight444.57 g/mol
Exact Mass444.29
IUPAC Nametert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](CNC(=O)[C@@H]1C[C@@H](O)CN1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H40N4O6/c1-20(2,3)30-18(28)22-10-8-7-9-14(25-19(29)31-21(4,5)6)12-24-17(27)16-11-15(26)13-23-16/h14-16,23,26H,7-13H2,1-6H3,(H,22,28)(H,24,27)(H,25,29)/t14-,15+,16-/m0/s1
InChIKeyYQOLRQYCUQJQLD-XHSDSOJGSA-N
XLogP1.41
TPSA138.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 69300068
4-hydroxy-N-(7-methyloctyl)pyrrolidine-2-carboxamide
CID 61275212
[6-(carboxyamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamic acid
CID 135204157
tert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate
CID 165351513
4-hydroxy-N-(2-propylhexyl)pyrrolidine-2-carboxamide
CID 119811886
tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 57440197
tert-butyl N-[2-(azetidin-3-ylamino)hexyl]carbamate
CID 107256567
4-hydroxy-N-(1-methoxyhexan-2-yl)pyrrolidine-2-carboxamide
CID 119795711
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
tert-butyl N-decan-5-ylcarbamate
CID 174754300
[(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid
CID 87743332
(2R,4S)-N-ethyl-4-hydroxypyrrolidine-2-carboxamide
CID 28943534

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate (CID 68854822) is tert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate is CC(C)(C)OC(=O)NCCCC[C@@H](CNC(=O)[C@@H]1C[C@@H](O)CN1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate?
The InChIKey is YQOLRQYCUQJQLD-XHSDSOJGSA-N. The full InChI is InChI=1S/C21H40N4O6/c1-20(2,3)30-18(28)22-10-8-7-9-14(25-19(29)31-21(4,5)6)12-24-17(27)16-11-15(26)13-23-16/h14-16,23,26H,7-13H2,1-6H3,(H,22,28)(H,24,27)(H,25,29)/t14-,15+,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate has a molecular weight of 444.57 g/mol, XLogP of 1.41, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate is sourced from PubChem (CID 68854822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).