(2S)-6-amino-2-[[(2S)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid

About (2S)-6-amino-2-[[(2S)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid

(2S)-6-amino-2-[[(2S)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid (PubChem CID 59187359) has the molecular formula C22H40N4O5S and a molecular weight of 472.65 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid.

Molecular Properties

Compound Name	(2S)-6-amino-2-[[(2S)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid
PubChem CID	59187359
Molecular Formula	C22H40N4O5S
Molecular Weight	472.65 g/mol
Exact Mass	472.27
IUPAC Name	(2S)-6-amino-2-[[(2S)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid
SMILES	NCCCC[C@H](NS(=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H]1C[C@H]2CC[C@@H]1C2)C(=O)O
InChI	InChI=1S/C22H40N4O5S/c23-11-5-4-8-18(22(28)29)25-32(30,31)26-20(13-15-6-2-1-3-7-15)21(27)24-19-14-16-9-10-17(19)12-16/h15-20,25-26H,1-14,23H2,(H,24,27)(H,28,29)/t16-,17+,18-,19+,20-/m0/s1
InChIKey	PZCYVEWXVUJWOV-YHDCXSKOSA-N
XLogP	1.64
TPSA	150.62 Å²
H-Bond Donors	5
H-Bond Acceptors	5
Rotatable Bonds	13
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.65
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid (CID 59187359) is (2S)-6-amino-2-[[(2S)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid is NCCCC[C@H](NS(=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H]1C[C@H]2CC[C@@H]1C2)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid?

The InChIKey is PZCYVEWXVUJWOV-YHDCXSKOSA-N. The full InChI is InChI=1S/C22H40N4O5S/c23-11-5-4-8-18(22(28)29)25-32(30,31)26-20(13-15-6-2-1-3-7-15)21(27)24-19-14-16-9-10-17(19)12-16/h15-20,25-26H,1-14,23H2,(H,24,27)(H,28,29)/t16-,17+,18-,19+,20-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid has a molecular weight of 472.65 g/mol, XLogP of 1.64, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid is sourced from PubChem (CID 59187359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).