tert-butyl N-[(2S)-3-[(Z)-7-amino-6-methylhept-4-enoxy]-1-[2-[2-(cyclopropylsulfonylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C25H42N4O8S — CID 143894097

IUPACtert-butyl N-[(2S)-3-[(Z)-7-amino-6-methylhept-4-enoxy]-1-[2-[2-(cyclopropylsulfonylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(/C=C\CCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)C(=O)NS(=O)(=O)C1CC1)CN
InChIInChI=1S/C25H42N4O8S/c1-17(15-26)9-6-5-7-14-36-16-19(27-24(33)37-25(2,3)4)23(32)29-13-8-10-20(29)21(30)22(31)28-38(34,35)18-11-12-18/h6,9,17-20H,5,7-8,10-16,26H2,1-4H3,(H,27,33)(H,28,31)/b9-6-/t17?,19-,20?/m0/s1
InChIKeyHOUYAOGKLJCKMJ-LRJDAPIRSA-N
MW558.70 g/mol
LogP1.00
Rot. Bonds14

About tert-butyl N-[(2S)-3-[(Z)-7-amino-6-methylhept-4-enoxy]-1-[2-[2-(cyclopropylsulfonylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-[(Z)-7-amino-6-methylhept-4-enoxy]-1-[2-[2-(cyclopropylsulfonylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 143894097) has the molecular formula C25H42N4O8S and a molecular weight of 558.70 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[(Z)-7-amino-6-methylhept-4-enoxy]-1-[2-[2-(cyclopropylsulfonylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[(Z)-7-amino-6-methylhept-4-enoxy]-1-[2-[2-(cyclopropylsulfonylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID143894097
Molecular FormulaC25H42N4O8S
Molecular Weight558.70 g/mol
Exact Mass558.27
IUPAC Nametert-butyl N-[(2S)-3-[(Z)-7-amino-6-methylhept-4-enoxy]-1-[2-[2-(cyclopropylsulfonylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(/C=C\CCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)C(=O)NS(=O)(=O)C1CC1)CN
InChIInChI=1S/C25H42N4O8S/c1-17(15-26)9-6-5-7-14-36-16-19(27-24(33)37-25(2,3)4)23(32)29-13-8-10-20(29)21(30)22(31)28-38(34,35)18-11-12-18/h6,9,17-20H,5,7-8,10-16,26H2,1-4H3,(H,27,33)(H,28,31)/b9-6-/t17?,19-,20?/m0/s1
InChIKeyHOUYAOGKLJCKMJ-LRJDAPIRSA-N
XLogP1.00
TPSA174.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-(prop-1-en-2-ylamino)oxypropan-2-yl]carbamate
CID 90878604
tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
(2S)-1-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 25067881
tert-butyl N-[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 142698252
tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 70261060
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 15283082
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 (2R)-1-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 10426764
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-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
[(3R,5S)-5-carbamoyl-1-[(2S)-5-[(Z)-3-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]prop-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidin-3-yl] 2-methylpentanoate
CID 71201026

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[(Z)-7-amino-6-methylhept-4-enoxy]-1-[2-[2-(cyclopropylsulfonylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[(Z)-7-amino-6-methylhept-4-enoxy]-1-[2-[2-(cyclopropylsulfonylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 143894097) is tert-butyl N-[(2S)-3-[(Z)-7-amino-6-methylhept-4-enoxy]-1-[2-[2-(cyclopropylsulfonylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[(Z)-7-amino-6-methylhept-4-enoxy]-1-[2-[2-(cyclopropylsulfonylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[(Z)-7-amino-6-methylhept-4-enoxy]-1-[2-[2-(cyclopropylsulfonylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is CC(/C=C\CCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)C(=O)NS(=O)(=O)C1CC1)CN.
What is the InChIKey of tert-butyl N-[(2S)-3-[(Z)-7-amino-6-methylhept-4-enoxy]-1-[2-[2-(cyclopropylsulfonylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is HOUYAOGKLJCKMJ-LRJDAPIRSA-N. The full InChI is InChI=1S/C25H42N4O8S/c1-17(15-26)9-6-5-7-14-36-16-19(27-24(33)37-25(2,3)4)23(32)29-13-8-10-20(29)21(30)22(31)28-38(34,35)18-11-12-18/h6,9,17-20H,5,7-8,10-16,26H2,1-4H3,(H,27,33)(H,28,31)/b9-6-/t17?,19-,20?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-[(Z)-7-amino-6-methylhept-4-enoxy]-1-[2-[2-(cyclopropylsulfonylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-[(Z)-7-amino-6-methylhept-4-enoxy]-1-[2-[2-(cyclopropylsulfonylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 558.70 g/mol, XLogP of 1.00, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[(Z)-7-amino-6-methylhept-4-enoxy]-1-[2-[2-(cyclopropylsulfonylamino)-2-oxoacetyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 143894097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).