9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate

C64H97N9O12 — CID 118087374

About 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate

9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate (PubChem CID 118087374) has the molecular formula C64H97N9O12 and a molecular weight of 1184.53 g/mol. Its IUPAC name is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate
• PubChem CID: 118087374
• Molecular Formula: C64H97N9O12
• Molecular Weight: 1184.53 g/mol
• Exact Mass: 1183.73
• IUPAC Name: 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NOCc1ccc(NC(=O)[C@@H](C)NC(=O)CCNC(=O)OCC2C3CCC#CCCC32)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C64H97N9O12/c1-14-41(6)57(72(11)63(80)55(39(2)3)69-62(79)56(40(4)5)71(9)10)52(82-12)36-54(75)73-34-22-27-51(73)58(83-13)42(7)59(76)68-50(35-44-23-18-17-19-24-44)61(78)70-85-37-45-28-30-46(31-29-45)67-60(77)43(8)66-53(74)32-33-65-64(81)84-38-49-47-25-20-15-16-21-26-48(47)49/h17-19,23-24,28-31,39-43,47-52,55-58H,14,20-22,25-27,32-38H2,1-13H3,(H,65,81)(H,66,74)(H,67,77)(H,68,76)(H,69,79)(H,70,78)/t41-,42+,43+,47?,48?,49?,50-,51-,52+,55-,56-,57-,58+/m0/s1
• InChIKey: OIXSMBJGEZGLPG-PHKKQDCZSA-N
• XLogP: 5.61
• TPSA: 255.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1184.53
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate?

The IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate (CID 118087374) is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate.

What is the SMILES notation for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate?

The canonical SMILES for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NOCc1ccc(NC(=O)[C@@H](C)NC(=O)CCNC(=O)OCC2C3CCC#CCCC32)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate?

The InChIKey is OIXSMBJGEZGLPG-PHKKQDCZSA-N. The full InChI is InChI=1S/C64H97N9O12/c1-14-41(6)57(72(11)63(80)55(39(2)3)69-62(79)56(40(4)5)71(9)10)52(82-12)36-54(75)73-34-22-27-51(73)58(83-13)42(7)59(76)68-50(35-44-23-18-17-19-24-44)61(78)70-85-37-45-28-30-46(31-29-45)67-60(77)43(8)66-53(74)32-33-65-64(81)84-38-49-47-25-20-15-16-21-26-48(47)49/h17-19,23-24,28-31,39-43,47-52,55-58H,14,20-22,25-27,32-38H2,1-13H3,(H,65,81)(H,66,74)(H,67,77)(H,68,76)(H,69,79)(H,70,78)/t41-,42+,43+,47?,48?,49?,50-,51-,52+,55-,56-,57-,58+/m0/s1.

What are the key properties of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate?

9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 1184.53 g/mol, XLogP of 5.61, 32 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[[(2R)-1-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 118087374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).