(2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-3-propan-2-ylpyrrolidine-2-carboxamide

About (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 163704176) has the molecular formula C37H63N5O7S and a molecular weight of 722.01 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-3-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID	163704176
Molecular Formula	C37H63N5O7S
Molecular Weight	722.01 g/mol
Exact Mass	721.44
IUPAC Name	(2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-3-propan-2-ylpyrrolidine-2-carboxamide
SMILES	CCNC(=O)C(=O)[C@@]1(NC(=O)[C@@H]2[C@@H](C(C)C)CCN2C(=O)[C@@H](NC(=O)NC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C2CCCCC2)C[C@@H]1CC
InChI	InChI=1S/C37H63N5O7S/c1-8-26-22-37(26,30(43)32(45)38-9-2)40-31(44)29-27(24(3)4)18-21-42(29)33(46)28(25-16-12-10-13-17-25)39-34(47)41-36(19-14-11-15-20-36)23-50(48,49)35(5,6)7/h24-29H,8-23H2,1-7H3,(H,38,45)(H,40,44)(H2,39,41,47)/t26-,27+,28-,29-,37+/m0/s1
InChIKey	KDPIMDZTIMTUTG-LIRNTZOCSA-N
XLogP	4.01
TPSA	170.85 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.01
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 163704176) is (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CCNC(=O)C(=O)[C@@]1(NC(=O)[C@@H]2[C@@H](C(C)C)CCN2C(=O)[C@@H](NC(=O)NC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C2CCCCC2)C[C@@H]1CC.

What is the InChIKey of (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is KDPIMDZTIMTUTG-LIRNTZOCSA-N. The full InChI is InChI=1S/C37H63N5O7S/c1-8-26-22-37(26,30(43)32(45)38-9-2)40-31(44)29-27(24(3)4)18-21-42(29)33(46)28(25-16-12-10-13-17-25)39-34(47)41-36(19-14-11-15-20-36)23-50(48,49)35(5,6)7/h24-29H,8-23H2,1-7H3,(H,38,45)(H,40,44)(H2,39,41,47)/t26-,27+,28-,29-,37+/m0/s1.

What are the key properties of (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 722.01 g/mol, XLogP of 4.01, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[(1R,2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163704176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).