(2R,5S,8S,11S,17S,20S)-5-benzyl-8-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-N,2,4,13-tetramethyl-N-[(2S)-1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-20-carboxamide

C63H89N11O12 — CID 170687227

About (2R,5S,8S,11S,17S,20S)-5-benzyl-8-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-N,2,4,13-tetramethyl-N-[(2S)-1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-20-carboxamide

(2R,5S,8S,11S,17S,20S)-5-benzyl-8-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-N,2,4,13-tetramethyl-N-[(2S)-1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-20-carboxamide (PubChem CID 170687227) has the molecular formula C63H89N11O12 and a molecular weight of 1192.47 g/mol. Its IUPAC name is (2R,5S,8S,11S,17S,20S)-5-benzyl-8-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-N,2,4,13-tetramethyl-N-[(2S)-1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-20-carboxamide.

Molecular Properties

• Compound Name: (2R,5S,8S,11S,17S,20S)-5-benzyl-8-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-N,2,4,13-tetramethyl-N-[(2S)-1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-20-carboxamide
• PubChem CID: 170687227
• Molecular Formula: C63H89N11O12
• Molecular Weight: 1192.47 g/mol
• Exact Mass: 1191.67
• IUPAC Name: (2R,5S,8S,11S,17S,20S)-5-benzyl-8-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-N,2,4,13-tetramethyl-N-[(2S)-1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-20-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C63H89N11O12/c1-12-39(4)53-58(81)69-54(42(7)75)63(86)70(8)37-51(77)67-52(38(2)3)57(80)66-46(36-50(76)64-40(5)59(82)71(9)48(56(79)68-53)34-44-27-19-14-20-28-44)61(84)73(11)49(35-45-29-21-15-22-30-45)62(85)72(10)47(33-43-25-17-13-18-26-43)55(78)65-41(6)60(83)74-31-23-16-24-32-74/h13-15,17-22,25-30,38-42,46-49,52-54,75H,12,16,23-24,31-37H2,1-11H3,(H,64,76)(H,65,78)(H,66,80)(H,67,77)(H,68,79)(H,69,81)/t39-,40+,41-,42+,46-,47-,48-,49-,52-,53-,54-/m0/s1
• InChIKey: UVBDMRWUKVEFIQ-NDNXKLQFSA-N
• XLogP: 1.10
• TPSA: 296.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.47
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8S,11S,17S,20S)-5-benzyl-8-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-N,2,4,13-tetramethyl-N-[(2S)-1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-20-carboxamide?

The IUPAC name of (2R,5S,8S,11S,17S,20S)-5-benzyl-8-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-N,2,4,13-tetramethyl-N-[(2S)-1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-20-carboxamide (CID 170687227) is (2R,5S,8S,11S,17S,20S)-5-benzyl-8-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-N,2,4,13-tetramethyl-N-[(2S)-1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-20-carboxamide.

What is the SMILES notation for (2R,5S,8S,11S,17S,20S)-5-benzyl-8-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-N,2,4,13-tetramethyl-N-[(2S)-1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-20-carboxamide?

The canonical SMILES for (2R,5S,8S,11S,17S,20S)-5-benzyl-8-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-N,2,4,13-tetramethyl-N-[(2S)-1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-20-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (2R,5S,8S,11S,17S,20S)-5-benzyl-8-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-N,2,4,13-tetramethyl-N-[(2S)-1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-20-carboxamide?

The InChIKey is UVBDMRWUKVEFIQ-NDNXKLQFSA-N. The full InChI is InChI=1S/C63H89N11O12/c1-12-39(4)53-58(81)69-54(42(7)75)63(86)70(8)37-51(77)67-52(38(2)3)57(80)66-46(36-50(76)64-40(5)59(82)71(9)48(56(79)68-53)34-44-27-19-14-20-28-44)61(84)73(11)49(35-45-29-21-15-22-30-45)62(85)72(10)47(33-43-25-17-13-18-26-43)55(78)65-41(6)60(83)74-31-23-16-24-32-74/h13-15,17-22,25-30,38-42,46-49,52-54,75H,12,16,23-24,31-37H2,1-11H3,(H,64,76)(H,65,78)(H,66,80)(H,67,77)(H,68,79)(H,69,81)/t39-,40+,41-,42+,46-,47-,48-,49-,52-,53-,54-/m0/s1.

What are the key properties of (2R,5S,8S,11S,17S,20S)-5-benzyl-8-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-N,2,4,13-tetramethyl-N-[(2S)-1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-20-carboxamide?

(2R,5S,8S,11S,17S,20S)-5-benzyl-8-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-N,2,4,13-tetramethyl-N-[(2S)-1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-20-carboxamide has a molecular weight of 1192.47 g/mol, XLogP of 1.10, 17 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,8S,11S,17S,20S)-5-benzyl-8-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-N,2,4,13-tetramethyl-N-[(2S)-1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,6,9,12,15,18,22-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-20-carboxamide is sourced from PubChem (CID 170687227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).