1-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-3-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]-1-propylurea

C41H62N8O6S — CID 45271876

IUPAC1-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-3-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]-1-propylurea
SMILESCCCN(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1cccnc1)C(C)(C)C)C1CCCCC1)C2(C)C)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C41H62N8O6S/c1-9-23-49(39(53)43-27(2)28-17-12-10-13-18-28)46-36(50)35-33-31(41(33,6)7)25-48(35)37(51)34(29-19-14-11-15-20-29)45-38(52)44-32(40(3,4)5)26-47(8)56(54,55)30-21-16-22-42-24-30/h10,12-13,16-18,21-22,24,27,29,31-35H,9,11,14-15,19-20,23,25-26H2,1-8H3,(H,43,53)(H,46,50)(H2,44,45,52)/t27-,31+,32-,33+,34+,35+/m1/s1
InChIKeyKGAPRWZPVPYFBG-OCXFKIBLSA-N
MW795.06 g/mol
LogP5.06
Rot. Bonds13

About 1-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-3-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]-1-propylurea

1-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-3-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]-1-propylurea (PubChem CID 45271876) has the molecular formula C41H62N8O6S and a molecular weight of 795.06 g/mol. Its IUPAC name is 1-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-3-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]-1-propylurea.

Molecular Properties

Compound Name1-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-3-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]-1-propylurea
PubChem CID45271876
Molecular FormulaC41H62N8O6S
Molecular Weight795.06 g/mol
Exact Mass794.45
IUPAC Name1-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-3-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]-1-propylurea
SMILESCCCN(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1cccnc1)C(C)(C)C)C1CCCCC1)C2(C)C)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C41H62N8O6S/c1-9-23-49(39(53)43-27(2)28-17-12-10-13-18-28)46-36(50)35-33-31(41(33,6)7)25-48(35)37(51)34(29-19-14-11-15-20-29)45-38(52)44-32(40(3,4)5)26-47(8)56(54,55)30-21-16-22-42-24-30/h10,12-13,16-18,21-22,24,27,29,31-35H,9,11,14-15,19-20,23,25-26H2,1-8H3,(H,43,53)(H,46,50)(H2,44,45,52)/t27-,31+,32-,33+,34+,35+/m1/s1
InChIKeyKGAPRWZPVPYFBG-OCXFKIBLSA-N
XLogP5.06
TPSA173.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.06
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-3-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]-1-propylurea?
The IUPAC name of 1-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-3-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]-1-propylurea (CID 45271876) is 1-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-3-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]-1-propylurea.
What is the SMILES notation for 1-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-3-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]-1-propylurea?
The canonical SMILES for 1-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-3-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]-1-propylurea is CCCN(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1cccnc1)C(C)(C)C)C1CCCCC1)C2(C)C)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of 1-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-3-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]-1-propylurea?
The InChIKey is KGAPRWZPVPYFBG-OCXFKIBLSA-N. The full InChI is InChI=1S/C41H62N8O6S/c1-9-23-49(39(53)43-27(2)28-17-12-10-13-18-28)46-36(50)35-33-31(41(33,6)7)25-48(35)37(51)34(29-19-14-11-15-20-29)45-38(52)44-32(40(3,4)5)26-47(8)56(54,55)30-21-16-22-42-24-30/h10,12-13,16-18,21-22,24,27,29,31-35H,9,11,14-15,19-20,23,25-26H2,1-8H3,(H,43,53)(H,46,50)(H2,44,45,52)/t27-,31+,32-,33+,34+,35+/m1/s1.
What are the key properties of 1-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-3-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]-1-propylurea?
1-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-3-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]-1-propylurea has a molecular weight of 795.06 g/mol, XLogP of 5.06, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-3-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]-1-propylurea is sourced from PubChem (CID 45271876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).