(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R,3Z,5Z)-7-methylidenecyclodeca-3,5-dien-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C65H89N9O8 — CID 118507536

About (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R,3Z,5Z)-7-methylidenecyclodeca-3,5-dien-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R,3Z,5Z)-7-methylidenecyclodeca-3,5-dien-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 118507536) has the molecular formula C65H89N9O8 and a molecular weight of 1124.48 g/mol. Its IUPAC name is (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R,3Z,5Z)-7-methylidenecyclodeca-3,5-dien-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R,3Z,5Z)-7-methylidenecyclodeca-3,5-dien-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 118507536
• Molecular Formula: C65H89N9O8
• Molecular Weight: 1124.48 g/mol
• Exact Mass: 1123.68
• IUPAC Name: (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R,3Z,5Z)-7-methylidenecyclodeca-3,5-dien-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: C=C1/C=C\C=C/C[C@H](NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(COc4ccc5c(c4)CN(C(=O)[C@@H](NC(=O)[C@H](CC)NC)C(C)(C)C)[C@H](C(=O)N[C@@H]4CCCc6ccccc64)C5)cc3)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)CCC1
• InChI: InChI=1S/C65H89N9O8/c1-12-51(67-11)59(77)72-56(65(7,8)9)62(80)73-37-46-34-49(33-32-45(46)35-53(73)61(79)70-52-27-19-23-43-22-16-17-26-50(43)52)82-39-42-28-30-44(31-29-42)58(76)69-48-36-54(60(78)68-47-24-15-13-14-20-40(2)21-18-25-47)74(38-48)63(81)55(64(4,5)6)71-57(75)41(3)66-10/h13-17,20,22,26,28-34,41,47-48,51-56,66-67H,2,12,18-19,21,23-25,27,35-39H2,1,3-11H3,(H,68,78)(H,69,76)(H,70,79)(H,71,75)(H,72,77)/b15-13-,20-14-/t41-,47-,48-,51-,52+,53-,54-,55+,56+/m0/s1
• InChIKey: IYCLGXOOBKSKJC-NDSOVSETSA-N
• XLogP: 6.81
• TPSA: 219.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.48
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R,3Z,5Z)-7-methylidenecyclodeca-3,5-dien-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R,3Z,5Z)-7-methylidenecyclodeca-3,5-dien-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 118507536) is (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R,3Z,5Z)-7-methylidenecyclodeca-3,5-dien-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R,3Z,5Z)-7-methylidenecyclodeca-3,5-dien-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R,3Z,5Z)-7-methylidenecyclodeca-3,5-dien-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is C=C1/C=C\C=C/C[C@H](NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(COc4ccc5c(c4)CN(C(=O)[C@@H](NC(=O)[C@H](CC)NC)C(C)(C)C)[C@H](C(=O)N[C@@H]4CCCc6ccccc64)C5)cc3)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)CCC1.

What is the InChIKey of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R,3Z,5Z)-7-methylidenecyclodeca-3,5-dien-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is IYCLGXOOBKSKJC-NDSOVSETSA-N. The full InChI is InChI=1S/C65H89N9O8/c1-12-51(67-11)59(77)72-56(65(7,8)9)62(80)73-37-46-34-49(33-32-45(46)35-53(73)61(79)70-52-27-19-23-43-22-16-17-26-50(43)52)82-39-42-28-30-44(31-29-42)58(76)69-48-36-54(60(78)68-47-24-15-13-14-20-40(2)21-18-25-47)74(38-48)63(81)55(64(4,5)6)71-57(75)41(3)66-10/h13-17,20,22,26,28-34,41,47-48,51-56,66-67H,2,12,18-19,21,23-25,27,35-39H2,1,3-11H3,(H,68,78)(H,69,76)(H,70,79)(H,71,75)(H,72,77)/b15-13-,20-14-/t41-,47-,48-,51-,52+,53-,54-,55+,56+/m0/s1.

What are the key properties of (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R,3Z,5Z)-7-methylidenecyclodeca-3,5-dien-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R,3Z,5Z)-7-methylidenecyclodeca-3,5-dien-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1124.48 g/mol, XLogP of 6.81, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R,3Z,5Z)-7-methylidenecyclodeca-3,5-dien-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 118507536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).