tert-butyl N-[[(2S)-4,4-dimethyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate

C28H49N5O7 — CID 168917183

IUPACtert-butyl N-[[(2S)-4,4-dimethyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(C)(C)C[C@H]1C(=O)NN(C[C@@H]1CCNC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C28H49N5O7/c1-11-17(2)20(30-24(37)39-26(3,4)5)23(36)32-16-28(9,10)14-19(32)22(35)31-33(25(38)40-27(6,7)8)15-18-12-13-29-21(18)34/h17-20H,11-16H2,1-10H3,(H,29,34)(H,30,37)(H,31,35)/t17-,18-,19-,20-/m0/s1
InChIKeyRPEFFLDTPCLCPI-MUGJNUQGSA-N
MW567.73 g/mol
LogP2.96
Rot. Bonds7

About tert-butyl N-[[(2S)-4,4-dimethyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(2S)-4,4-dimethyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate (PubChem CID 168917183) has the molecular formula C28H49N5O7 and a molecular weight of 567.73 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-4,4-dimethyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-4,4-dimethyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate
PubChem CID168917183
Molecular FormulaC28H49N5O7
Molecular Weight567.73 g/mol
Exact Mass567.36
IUPAC Nametert-butyl N-[[(2S)-4,4-dimethyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(C)(C)C[C@H]1C(=O)NN(C[C@@H]1CCNC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C28H49N5O7/c1-11-17(2)20(30-24(37)39-26(3,4)5)23(36)32-16-28(9,10)14-19(32)22(35)31-33(25(38)40-27(6,7)8)15-18-12-13-29-21(18)34/h17-20H,11-16H2,1-10H3,(H,29,34)(H,30,37)(H,31,35)/t17-,18-,19-,20-/m0/s1
InChIKeyRPEFFLDTPCLCPI-MUGJNUQGSA-N
XLogP2.96
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.73
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(2S)-4,4-dimethyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-4,4-dimethyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-4,4-dimethyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate (CID 168917183) is tert-butyl N-[[(2S)-4,4-dimethyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-4,4-dimethyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-4,4-dimethyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC(C)(C)C[C@H]1C(=O)NN(C[C@@H]1CCNC1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2S)-4,4-dimethyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate?
The InChIKey is RPEFFLDTPCLCPI-MUGJNUQGSA-N. The full InChI is InChI=1S/C28H49N5O7/c1-11-17(2)20(30-24(37)39-26(3,4)5)23(36)32-16-28(9,10)14-19(32)22(35)31-33(25(38)40-27(6,7)8)15-18-12-13-29-21(18)34/h17-20H,11-16H2,1-10H3,(H,29,34)(H,30,37)(H,31,35)/t17-,18-,19-,20-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-4,4-dimethyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(2S)-4,4-dimethyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate has a molecular weight of 567.73 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-4,4-dimethyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 168917183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).