benzyl (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]-6-(phenylmethoxycarbonylamino)hexanoate

C40H58N4O7S — CID 68549017

IUPACbenzyl (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]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)N([C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)S(N)(=O)=O)C2
InChIInChI=1S/C40H58N4O7S/c1-39(2)32-22-23-40(39,3)35(26-32)43-36(45)34(25-29-15-7-4-8-16-29)44(52(41,48)49)33(37(46)50-27-30-17-9-5-10-18-30)21-13-14-24-42-38(47)51-28-31-19-11-6-12-20-31/h5-6,9-12,17-20,29,32-35H,4,7-8,13-16,21-28H2,1-3H3,(H,42,47)(H,43,45)(H2,41,48,49)/t32-,33+,34+,35+,40+/m1/s1
InChIKeyUOHRMJQTBOLKIH-SOMYXZTJSA-N
MW738.99 g/mol
LogP6.37
Rot. Bonds17

About benzyl (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]-6-(phenylmethoxycarbonylamino)hexanoate

benzyl (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]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 68549017) has the molecular formula C40H58N4O7S and a molecular weight of 738.99 g/mol. Its IUPAC name is benzyl (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]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namebenzyl (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]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID68549017
Molecular FormulaC40H58N4O7S
Molecular Weight738.99 g/mol
Exact Mass738.40
IUPAC Namebenzyl (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]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)N([C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)S(N)(=O)=O)C2
InChIInChI=1S/C40H58N4O7S/c1-39(2)32-22-23-40(39,3)35(26-32)43-36(45)34(25-29-15-7-4-8-16-29)44(52(41,48)49)33(37(46)50-27-30-17-9-5-10-18-30)21-13-14-24-42-38(47)51-28-31-19-11-6-12-20-31/h5-6,9-12,17-20,29,32-35H,4,7-8,13-16,21-28H2,1-3H3,(H,42,47)(H,43,45)(H2,41,48,49)/t32-,33+,34+,35+,40+/m1/s1
InChIKeyUOHRMJQTBOLKIH-SOMYXZTJSA-N
XLogP6.37
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.99
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (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]-6-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (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]-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of benzyl (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]-6-(phenylmethoxycarbonylamino)hexanoate (CID 68549017) is benzyl (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]-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for benzyl (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]-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for benzyl (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]-6-(phenylmethoxycarbonylamino)hexanoate is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)N([C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)S(N)(=O)=O)C2.
What is the InChIKey of benzyl (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]-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is UOHRMJQTBOLKIH-SOMYXZTJSA-N. The full InChI is InChI=1S/C40H58N4O7S/c1-39(2)32-22-23-40(39,3)35(26-32)43-36(45)34(25-29-15-7-4-8-16-29)44(52(41,48)49)33(37(46)50-27-30-17-9-5-10-18-30)21-13-14-24-42-38(47)51-28-31-19-11-6-12-20-31/h5-6,9-12,17-20,29,32-35H,4,7-8,13-16,21-28H2,1-3H3,(H,42,47)(H,43,45)(H2,41,48,49)/t32-,33+,34+,35+,40+/m1/s1.
What are the key properties of benzyl (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]-6-(phenylmethoxycarbonylamino)hexanoate?
benzyl (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]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 738.99 g/mol, XLogP of 6.37, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (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]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 68549017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).