(2S,3R)-1-[(2S)-2-[[1-(3-butoxypropylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

About (2S,3R)-1-[(2S)-2-[[1-(3-butoxypropylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-[[1-(3-butoxypropylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 144763998) has the molecular formula C39H69N5O8S and a molecular weight of 768.07 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-[[1-(3-butoxypropylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,3R)-1-[(2S)-2-[[1-(3-butoxypropylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID	144763998
Molecular Formula	C39H69N5O8S
Molecular Weight	768.07 g/mol
Exact Mass	767.49
IUPAC Name	(2S,3R)-1-[(2S)-2-[[1-(3-butoxypropylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
SMILES	CCCCOCCCS(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2CC[C@H](C(C)C)[C@H]2C(=O)N[C@@H](CCCC)C(=O)C(=O)NC2CC2)C(C)(C)C)CCCCC1
InChI	InChI=1S/C39H69N5O8S/c1-8-10-16-30(32(45)35(47)40-28-17-18-28)41-34(46)31-29(27(3)4)19-22-44(31)36(48)33(38(5,6)7)42-37(49)43-39(20-13-12-14-21-39)26-53(50,51)25-15-24-52-23-11-9-2/h27-31,33H,8-26H2,1-7H3,(H,40,47)(H,41,46)(H2,42,43,49)/t29-,30+,31+,33-/m1/s1
InChIKey	SXGBHKXSMIJSST-BSIRGLNZSA-N
XLogP	4.42
TPSA	180.08 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	21
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	768.07
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2S)-2-[[1-(3-butoxypropylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-1-[(2S)-2-[[1-(3-butoxypropylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 144763998) is (2S,3R)-1-[(2S)-2-[[1-(3-butoxypropylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-1-[(2S)-2-[[1-(3-butoxypropylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-1-[(2S)-2-[[1-(3-butoxypropylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is CCCCOCCCS(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2CC[C@H](C(C)C)[C@H]2C(=O)N[C@@H](CCCC)C(=O)C(=O)NC2CC2)C(C)(C)C)CCCCC1.

What is the InChIKey of (2S,3R)-1-[(2S)-2-[[1-(3-butoxypropylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is SXGBHKXSMIJSST-BSIRGLNZSA-N. The full InChI is InChI=1S/C39H69N5O8S/c1-8-10-16-30(32(45)35(47)40-28-17-18-28)41-34(46)31-29(27(3)4)19-22-44(31)36(48)33(38(5,6)7)42-37(49)43-39(20-13-12-14-21-39)26-53(50,51)25-15-24-52-23-11-9-2/h27-31,33H,8-26H2,1-7H3,(H,40,47)(H,41,46)(H2,42,43,49)/t29-,30+,31+,33-/m1/s1.

What are the key properties of (2S,3R)-1-[(2S)-2-[[1-(3-butoxypropylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-1-[(2S)-2-[[1-(3-butoxypropylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 768.07 g/mol, XLogP of 4.42, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[(2S)-2-[[1-(3-butoxypropylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 144763998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).