tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate

C26H46N4O5 — CID 143402677

IUPACtert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate
SMILESCCCNC(=O)[C@H]1C[C@H]1CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C26H46N4O5/c1-5-15-28-23(32)19-17-18(19)12-9-7-6-8-10-13-20(29-25(34)35-26(2,3)4)24(33)30-16-11-14-21(30)22(27)31/h18-21H,5-17H2,1-4H3,(H2,27,31)(H,28,32)(H,29,34)/t18-,19+,20+,21+/m1/s1
InChIKeySXNPLJYYZXIKCL-ANULTFPQSA-N
MW494.68 g/mol
LogP3.25
Rot. Bonds14

About tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate (PubChem CID 143402677) has the molecular formula C26H46N4O5 and a molecular weight of 494.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate
PubChem CID143402677
Molecular FormulaC26H46N4O5
Molecular Weight494.68 g/mol
Exact Mass494.35
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate
SMILESCCCNC(=O)[C@H]1C[C@H]1CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C26H46N4O5/c1-5-15-28-23(32)19-17-18(19)12-9-7-6-8-10-13-20(29-25(34)35-26(2,3)4)24(33)30-16-11-14-21(30)22(27)31/h18-21H,5-17H2,1-4H3,(H2,27,31)(H,28,32)(H,29,34)/t18-,19+,20+,21+/m1/s1
InChIKeySXNPLJYYZXIKCL-ANULTFPQSA-N
XLogP3.25
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 53.25
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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Related Compounds

tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
tert-butyl N-[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamate
CID 131721927
tert-butyl N-[(2S,8R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-8-methyl-9-[(1R,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxononan-2-yl]carbamate
CID 70902858
tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 89084433
ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate
CID 71023507
tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 70261060
tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-(prop-1-en-2-ylamino)oxypropan-2-yl]carbamate
CID 90878604
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate
CID 10649402
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate
CID 15383157
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
dodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate
CID 10395232
tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 86743723

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate (CID 143402677) is tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate is CCCNC(=O)[C@H]1C[C@H]1CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate?
The InChIKey is SXNPLJYYZXIKCL-ANULTFPQSA-N. The full InChI is InChI=1S/C26H46N4O5/c1-5-15-28-23(32)19-17-18(19)12-9-7-6-8-10-13-20(29-25(34)35-26(2,3)4)24(33)30-16-11-14-21(30)22(27)31/h18-21H,5-17H2,1-4H3,(H2,27,31)(H,28,32)(H,29,34)/t18-,19+,20+,21+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate has a molecular weight of 494.68 g/mol, XLogP of 3.25, 14 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-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate is sourced from PubChem (CID 143402677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).