(2S)-6-amino-2-[[(2S)-3-cyclopropyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid

C22H40N4O5S — CID 59187273

IUPAC(2S)-6-amino-2-[[(2S)-3-cyclopropyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CC1)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C2
InChIInChI=1S/C22H40N4O5S/c1-21(2)15-9-10-22(21,3)18(13-15)24-19(27)17(12-14-7-8-14)26-32(30,31)25-16(20(28)29)6-4-5-11-23/h14-18,25-26H,4-13,23H2,1-3H3,(H,24,27)(H,28,29)/t15-,16+,17+,18+,22+/m1/s1
InChIKeyNMXBBBBKSIKPCR-JVOBEXOSSA-N
MW472.65 g/mol
LogP1.49
Rot. Bonds13

About (2S)-6-amino-2-[[(2S)-3-cyclopropyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid

(2S)-6-amino-2-[[(2S)-3-cyclopropyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid (PubChem CID 59187273) has the molecular formula C22H40N4O5S and a molecular weight of 472.65 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-3-cyclopropyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-3-cyclopropyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid
PubChem CID59187273
Molecular FormulaC22H40N4O5S
Molecular Weight472.65 g/mol
Exact Mass472.27
IUPAC Name(2S)-6-amino-2-[[(2S)-3-cyclopropyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CC1)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C2
InChIInChI=1S/C22H40N4O5S/c1-21(2)15-9-10-22(21,3)18(13-15)24-19(27)17(12-14-7-8-14)26-32(30,31)25-16(20(28)29)6-4-5-11-23/h14-18,25-26H,4-13,23H2,1-3H3,(H,24,27)(H,28,29)/t15-,16+,17+,18+,22+/m1/s1
InChIKeyNMXBBBBKSIKPCR-JVOBEXOSSA-N
XLogP1.49
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-3-cyclopropyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-3-cyclopropyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-3-cyclopropyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid (CID 59187273) is (2S)-6-amino-2-[[(2S)-3-cyclopropyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-3-cyclopropyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-3-cyclopropyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CC1)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C2.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-3-cyclopropyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid?
The InChIKey is NMXBBBBKSIKPCR-JVOBEXOSSA-N. The full InChI is InChI=1S/C22H40N4O5S/c1-21(2)15-9-10-22(21,3)18(13-15)24-19(27)17(12-14-7-8-14)26-32(30,31)25-16(20(28)29)6-4-5-11-23/h14-18,25-26H,4-13,23H2,1-3H3,(H,24,27)(H,28,29)/t15-,16+,17+,18+,22+/m1/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-3-cyclopropyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-3-cyclopropyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid has a molecular weight of 472.65 g/mol, XLogP of 1.49, 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)-3-cyclopropyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid is sourced from PubChem (CID 59187273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).