(2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-5-(diaminomethylideneamino)pentanoic acid

C25H46N6O5S — CID 59187340

IUPAC(2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C2
InChIInChI=1S/C25H46N6O5S/c1-24(2)17-11-12-25(24,3)20(15-17)29-21(32)19(14-16-8-5-4-6-9-16)31-37(35,36)30-18(22(33)34)10-7-13-28-23(26)27/h16-20,30-31H,4-15H2,1-3H3,(H,29,32)(H,33,34)(H4,26,27,28)/t17-,18+,19+,20+,25+/m1/s1
InChIKeyIXONGSRYYIUNOM-PDGNJTGUSA-N
MW542.75 g/mol
LogP1.59
Rot. Bonds13

About (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 59187340) has the molecular formula C25H46N6O5S and a molecular weight of 542.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID59187340
Molecular FormulaC25H46N6O5S
Molecular Weight542.75 g/mol
Exact Mass542.33
IUPAC Name(2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C2
InChIInChI=1S/C25H46N6O5S/c1-24(2)17-11-12-25(24,3)20(15-17)29-21(32)19(14-16-8-5-4-6-9-16)31-37(35,36)30-18(22(33)34)10-7-13-28-23(26)27/h16-20,30-31H,4-15H2,1-3H3,(H,29,32)(H,33,34)(H4,26,27,28)/t17-,18+,19+,20+,25+/m1/s1
InChIKeyIXONGSRYYIUNOM-PDGNJTGUSA-N
XLogP1.59
TPSA189.00 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-5-(diaminomethylideneamino)pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 59187340) is (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-5-(diaminomethylideneamino)pentanoic acid is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C2.
What is the InChIKey of (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is IXONGSRYYIUNOM-PDGNJTGUSA-N. The full InChI is InChI=1S/C25H46N6O5S/c1-24(2)17-11-12-25(24,3)20(15-17)29-21(32)19(14-16-8-5-4-6-9-16)31-37(35,36)30-18(22(33)34)10-7-13-28-23(26)27/h16-20,30-31H,4-15H2,1-3H3,(H,29,32)(H,33,34)(H4,26,27,28)/t17-,18+,19+,20+,25+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 542.75 g/mol, XLogP of 1.59, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 59187340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).