(2S,4S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

About (2S,4S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143939752) has the molecular formula C32H55N5O7S and a molecular weight of 653.89 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID	143939752
Molecular Formula	C32H55N5O7S
Molecular Weight	653.89 g/mol
Exact Mass	653.38
IUPAC Name	(2S,4S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
SMILES	CCCC[C@H](NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)CNC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)C(=O)NC1CC1
InChI	InChI=1S/C32H55N5O7S/c1-7-8-12-24(27(39)29(41)34-23-13-14-23)35-28(40)25-17-22(21(2)3)19-37(25)26(38)18-33-30(42)36-32(15-10-9-11-16-32)20-45(43,44)31(4,5)6/h21-25H,7-20H2,1-6H3,(H,34,41)(H,35,40)(H2,33,36,42)/t22-,24+,25+/m1/s1
InChIKey	AMZXTZDDYHDVEX-VJTSUQJLSA-N
XLogP	2.60
TPSA	170.85 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.89
LogP ≤ 5	2.60
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,4S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 143939752) is (2S,4S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is CCCC[C@H](NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)CNC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S,4S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is AMZXTZDDYHDVEX-VJTSUQJLSA-N. The full InChI is InChI=1S/C32H55N5O7S/c1-7-8-12-24(27(39)29(41)34-23-13-14-23)35-28(40)25-17-22(21(2)3)19-37(25)26(38)18-33-30(42)36-32(15-10-9-11-16-32)20-45(43,44)31(4,5)6/h21-25H,7-20H2,1-6H3,(H,34,41)(H,35,40)(H2,33,36,42)/t22-,24+,25+/m1/s1.

What are the key properties of (2S,4S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

(2S,4S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 653.89 g/mol, XLogP of 2.60, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143939752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).