(2S,10S)-10-[[(2S)-2-cyclohexyl-2-(oxan-2-yloxy)acetyl]amino]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-9,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecane-2-carboxamide

C36H58N4O7 — CID 70868606

IUPAC(2S,10S)-10-[[(2S)-2-cyclohexyl-2-(oxan-2-yloxy)acetyl]amino]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-9,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecane-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1CC2CCCC3C2N1C(=O)[C@@H](NC(=O)[C@@H](OC1CCCCO1)C1CCCCC1)C3(C)C)C(O)C(=O)NC1CC1
InChIInChI=1S/C36H58N4O7/c1-4-11-25(29(41)33(43)37-23-17-18-23)38-32(42)26-20-22-14-10-15-24-28(22)40(26)35(45)31(36(24,2)3)39-34(44)30(21-12-6-5-7-13-21)47-27-16-8-9-19-46-27/h21-31,41H,4-20H2,1-3H3,(H,37,43)(H,38,42)(H,39,44)/t22?,24?,25-,26-,27?,28?,29?,30-,31+/m0/s1
InChIKeyVYJJVRJQAQGMRZ-LMIWYPTRSA-N
MW658.88 g/mol
LogP3.31
Rot. Bonds12

About (2S,10S)-10-[[(2S)-2-cyclohexyl-2-(oxan-2-yloxy)acetyl]amino]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-9,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecane-2-carboxamide

(2S,10S)-10-[[(2S)-2-cyclohexyl-2-(oxan-2-yloxy)acetyl]amino]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-9,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecane-2-carboxamide (PubChem CID 70868606) has the molecular formula C36H58N4O7 and a molecular weight of 658.88 g/mol. Its IUPAC name is (2S,10S)-10-[[(2S)-2-cyclohexyl-2-(oxan-2-yloxy)acetyl]amino]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-9,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecane-2-carboxamide.

Molecular Properties

Compound Name(2S,10S)-10-[[(2S)-2-cyclohexyl-2-(oxan-2-yloxy)acetyl]amino]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-9,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecane-2-carboxamide
PubChem CID70868606
Molecular FormulaC36H58N4O7
Molecular Weight658.88 g/mol
Exact Mass658.43
IUPAC Name(2S,10S)-10-[[(2S)-2-cyclohexyl-2-(oxan-2-yloxy)acetyl]amino]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-9,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecane-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1CC2CCCC3C2N1C(=O)[C@@H](NC(=O)[C@@H](OC1CCCCO1)C1CCCCC1)C3(C)C)C(O)C(=O)NC1CC1
InChIInChI=1S/C36H58N4O7/c1-4-11-25(29(41)33(43)37-23-17-18-23)38-32(42)26-20-22-14-10-15-24-28(22)40(26)35(45)31(36(24,2)3)39-34(44)30(21-12-6-5-7-13-21)47-27-16-8-9-19-46-27/h21-31,41H,4-20H2,1-3H3,(H,37,43)(H,38,42)(H,39,44)/t22?,24?,25-,26-,27?,28?,29?,30-,31+/m0/s1
InChIKeyVYJJVRJQAQGMRZ-LMIWYPTRSA-N
XLogP3.31
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.88
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,10S)-10-[[(2S)-2-cyclohexyl-2-(oxan-2-yloxy)acetyl]amino]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-9,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,10S)-10-[[(2S)-2-cyclohexyl-2-(oxan-2-yloxy)acetyl]amino]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-9,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecane-2-carboxamide?
The IUPAC name of (2S,10S)-10-[[(2S)-2-cyclohexyl-2-(oxan-2-yloxy)acetyl]amino]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-9,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecane-2-carboxamide (CID 70868606) is (2S,10S)-10-[[(2S)-2-cyclohexyl-2-(oxan-2-yloxy)acetyl]amino]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-9,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecane-2-carboxamide.
What is the SMILES notation for (2S,10S)-10-[[(2S)-2-cyclohexyl-2-(oxan-2-yloxy)acetyl]amino]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-9,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecane-2-carboxamide?
The canonical SMILES for (2S,10S)-10-[[(2S)-2-cyclohexyl-2-(oxan-2-yloxy)acetyl]amino]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-9,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecane-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1CC2CCCC3C2N1C(=O)[C@@H](NC(=O)[C@@H](OC1CCCCO1)C1CCCCC1)C3(C)C)C(O)C(=O)NC1CC1.
What is the InChIKey of (2S,10S)-10-[[(2S)-2-cyclohexyl-2-(oxan-2-yloxy)acetyl]amino]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-9,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecane-2-carboxamide?
The InChIKey is VYJJVRJQAQGMRZ-LMIWYPTRSA-N. The full InChI is InChI=1S/C36H58N4O7/c1-4-11-25(29(41)33(43)37-23-17-18-23)38-32(42)26-20-22-14-10-15-24-28(22)40(26)35(45)31(36(24,2)3)39-34(44)30(21-12-6-5-7-13-21)47-27-16-8-9-19-46-27/h21-31,41H,4-20H2,1-3H3,(H,37,43)(H,38,42)(H,39,44)/t22?,24?,25-,26-,27?,28?,29?,30-,31+/m0/s1.
What are the key properties of (2S,10S)-10-[[(2S)-2-cyclohexyl-2-(oxan-2-yloxy)acetyl]amino]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-9,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecane-2-carboxamide?
(2S,10S)-10-[[(2S)-2-cyclohexyl-2-(oxan-2-yloxy)acetyl]amino]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-9,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecane-2-carboxamide has a molecular weight of 658.88 g/mol, XLogP of 3.31, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10S)-10-[[(2S)-2-cyclohexyl-2-(oxan-2-yloxy)acetyl]amino]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-9,9-dimethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecane-2-carboxamide is sourced from PubChem (CID 70868606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).