(8S,11S,14S)-11-benzyl-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxamide

C49H69N9O7 — CID 71457568

IUPAC(8S,11S,14S)-11-benzyl-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1Cc2cn(cn2)CC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)NCc1ccccn1
InChIInChI=1S/C49H69N9O7/c1-5-32(4)44(49(65)51-27-35-19-12-13-21-50-35)56-45(61)37(31(2)3)26-42(59)38(23-33-15-8-6-9-16-33)53-47(63)40-25-36-28-57(30-52-36)29-43(60)58-22-14-20-41(58)48(64)55-39(46(62)54-40)24-34-17-10-7-11-18-34/h7,10-13,17-19,21,28,30-33,37-42,44,59H,5-6,8-9,14-16,20,22-27,29H2,1-4H3,(H,51,65)(H,53,63)(H,54,62)(H,55,64)(H,56,61)/t32-,37?,38-,39-,40-,41-,42-,44-/m0/s1
InChIKeyFZXRAACZARFACA-FQCWUAJLSA-N
MW896.15 g/mol
LogP3.36
Rot. Bonds17

About (8S,11S,14S)-11-benzyl-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxamide

(8S,11S,14S)-11-benzyl-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxamide (PubChem CID 71457568) has the molecular formula C49H69N9O7 and a molecular weight of 896.15 g/mol. Its IUPAC name is (8S,11S,14S)-11-benzyl-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxamide.

Molecular Properties

Compound Name(8S,11S,14S)-11-benzyl-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxamide
PubChem CID71457568
Molecular FormulaC49H69N9O7
Molecular Weight896.15 g/mol
Exact Mass895.53
IUPAC Name(8S,11S,14S)-11-benzyl-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1Cc2cn(cn2)CC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)NCc1ccccn1
InChIInChI=1S/C49H69N9O7/c1-5-32(4)44(49(65)51-27-35-19-12-13-21-50-35)56-45(61)37(31(2)3)26-42(59)38(23-33-15-8-6-9-16-33)53-47(63)40-25-36-28-57(30-52-36)29-43(60)58-22-14-20-41(58)48(64)55-39(46(62)54-40)24-34-17-10-7-11-18-34/h7,10-13,17-19,21,28,30-33,37-42,44,59H,5-6,8-9,14-16,20,22-27,29H2,1-4H3,(H,51,65)(H,53,63)(H,54,62)(H,55,64)(H,56,61)/t32-,37?,38-,39-,40-,41-,42-,44-/m0/s1
InChIKeyFZXRAACZARFACA-FQCWUAJLSA-N
XLogP3.36
TPSA216.75 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.15
LogP ≤ 53.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (8S,11S,14S)-11-benzyl-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-11-benzyl-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxamide?
The IUPAC name of (8S,11S,14S)-11-benzyl-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxamide (CID 71457568) is (8S,11S,14S)-11-benzyl-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxamide.
What is the SMILES notation for (8S,11S,14S)-11-benzyl-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxamide?
The canonical SMILES for (8S,11S,14S)-11-benzyl-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxamide is CC[C@H](C)[C@H](NC(=O)C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1Cc2cn(cn2)CC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)NCc1ccccn1.
What is the InChIKey of (8S,11S,14S)-11-benzyl-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxamide?
The InChIKey is FZXRAACZARFACA-FQCWUAJLSA-N. The full InChI is InChI=1S/C49H69N9O7/c1-5-32(4)44(49(65)51-27-35-19-12-13-21-50-35)56-45(61)37(31(2)3)26-42(59)38(23-33-15-8-6-9-16-33)53-47(63)40-25-36-28-57(30-52-36)29-43(60)58-22-14-20-41(58)48(64)55-39(46(62)54-40)24-34-17-10-7-11-18-34/h7,10-13,17-19,21,28,30-33,37-42,44,59H,5-6,8-9,14-16,20,22-27,29H2,1-4H3,(H,51,65)(H,53,63)(H,54,62)(H,55,64)(H,56,61)/t32-,37?,38-,39-,40-,41-,42-,44-/m0/s1.
What are the key properties of (8S,11S,14S)-11-benzyl-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxamide?
(8S,11S,14S)-11-benzyl-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxamide has a molecular weight of 896.15 g/mol, XLogP of 3.36, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-11-benzyl-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxamide is sourced from PubChem (CID 71457568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).