3-tert-butyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C34H59N5O7S — CID 70319536

IUPAC3-tert-butyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1C(C(C)(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CC)CCCCC1)C(C)(C)C
InChIInChI=1S/C34H59N5O7S/c1-10-16-24(26(40)29(42)35-20-11-2)36-28(41)25-23(32(4,5)6)17-21-39(25)30(43)27(33(7,8)9)37-31(44)38-34(18-14-13-15-19-34)22-47(45,46)12-3/h11,23-25,27H,2,10,12-22H2,1,3-9H3,(H,35,42)(H,36,41)(H2,37,38,44)/t23?,24?,25?,27-/m1/s1
InChIKeyFAXRJCWJXBIJFI-ZPOQURRYSA-N
MW681.94 g/mol
LogP3.26
Rot. Bonds14

About 3-tert-butyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

3-tert-butyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 70319536) has the molecular formula C34H59N5O7S and a molecular weight of 681.94 g/mol. Its IUPAC name is 3-tert-butyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID70319536
Molecular FormulaC34H59N5O7S
Molecular Weight681.94 g/mol
Exact Mass681.41
IUPAC Name3-tert-butyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1C(C(C)(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CC)CCCCC1)C(C)(C)C
InChIInChI=1S/C34H59N5O7S/c1-10-16-24(26(40)29(42)35-20-11-2)36-28(41)25-23(32(4,5)6)17-21-39(25)30(43)27(33(7,8)9)37-31(44)38-34(18-14-13-15-19-34)22-47(45,46)12-3/h11,23-25,27H,2,10,12-22H2,1,3-9H3,(H,35,42)(H,36,41)(H2,37,38,44)/t23?,24?,25?,27-/m1/s1
InChIKeyFAXRJCWJXBIJFI-ZPOQURRYSA-N
XLogP3.26
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.94
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of 3-tert-butyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 70319536) is 3-tert-butyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1C(C(C)(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CC)CCCCC1)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is FAXRJCWJXBIJFI-ZPOQURRYSA-N. The full InChI is InChI=1S/C34H59N5O7S/c1-10-16-24(26(40)29(42)35-20-11-2)36-28(41)25-23(32(4,5)6)17-21-39(25)30(43)27(33(7,8)9)37-31(44)38-34(18-14-13-15-19-34)22-47(45,46)12-3/h11,23-25,27H,2,10,12-22H2,1,3-9H3,(H,35,42)(H,36,41)(H2,37,38,44)/t23?,24?,25?,27-/m1/s1.
What are the key properties of 3-tert-butyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
3-tert-butyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 681.94 g/mol, XLogP of 3.26, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70319536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).