[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[(5S)-5-[[(4R,7S,10S,13R)-13-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-6-oxo-6-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexyl]carbamate

C69H104N16O14S2 — CID 174113661

About [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[(5S)-5-[[(4R,7S,10S,13R)-13-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-6-oxo-6-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexyl]carbamate

[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[(5S)-5-[[(4R,7S,10S,13R)-13-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-6-oxo-6-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexyl]carbamate (PubChem CID 174113661) has the molecular formula C69H104N16O14S2 and a molecular weight of 1445.82 g/mol. Its IUPAC name is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[(5S)-5-[[(4R,7S,10S,13R)-13-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-6-oxo-6-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexyl]carbamate.

Molecular Properties

• Compound Name: [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[(5S)-5-[[(4R,7S,10S,13R)-13-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-6-oxo-6-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexyl]carbamate
• PubChem CID: 174113661
• Molecular Formula: C69H104N16O14S2
• Molecular Weight: 1445.82 g/mol
• Exact Mass: 1444.74
• IUPAC Name: [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[(5S)-5-[[(4R,7S,10S,13R)-13-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-6-oxo-6-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexyl]carbamate
• SMILES: CCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C69H104N16O14S2/c1-5-6-23-47(59(89)72-33-30-43-19-10-9-11-20-43)79-65(95)54-26-17-34-84(54)57(87)37-75-60(90)48(24-14-15-31-74-69(98)99-38-46-44-21-12-7-8-13-22-45(44)46)78-63(93)52-39-100-101-40-53(64(94)81-51(36-41(2)3)62(92)76-42(4)58(88)82-52)83-66(96)55-27-18-35-85(55)67(97)50(25-16-32-73-68(70)71)80-61(91)49-28-29-56(86)77-49/h9-11,19-20,41-42,44-55H,5-6,12-18,21-40H2,1-4H3,(H,72,89)(H,74,98)(H,75,90)(H,76,92)(H,77,86)(H,78,93)(H,79,95)(H,80,91)(H,81,94)(H,82,88)(H,83,96)(H4,70,71,73)/t42-,44-,45+,46?,47+,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
• InChIKey: NITXNXJDTRXUFK-NQEJBQQXSA-N
• XLogP: 0.16
• TPSA: 434.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.82
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[(5S)-5-[[(4R,7S,10S,13R)-13-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-6-oxo-6-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexyl]carbamate?

The IUPAC name of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[(5S)-5-[[(4R,7S,10S,13R)-13-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-6-oxo-6-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexyl]carbamate (CID 174113661) is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[(5S)-5-[[(4R,7S,10S,13R)-13-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-6-oxo-6-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexyl]carbamate.

What is the SMILES notation for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[(5S)-5-[[(4R,7S,10S,13R)-13-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-6-oxo-6-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexyl]carbamate?

The canonical SMILES for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[(5S)-5-[[(4R,7S,10S,13R)-13-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-6-oxo-6-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexyl]carbamate is CCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1)C(=O)NCCc1ccccc1.

What is the InChIKey of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[(5S)-5-[[(4R,7S,10S,13R)-13-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-6-oxo-6-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexyl]carbamate?

The InChIKey is NITXNXJDTRXUFK-NQEJBQQXSA-N. The full InChI is InChI=1S/C69H104N16O14S2/c1-5-6-23-47(59(89)72-33-30-43-19-10-9-11-20-43)79-65(95)54-26-17-34-84(54)57(87)37-75-60(90)48(24-14-15-31-74-69(98)99-38-46-44-21-12-7-8-13-22-45(44)46)78-63(93)52-39-100-101-40-53(64(94)81-51(36-41(2)3)62(92)76-42(4)58(88)82-52)83-66(96)55-27-18-35-85(55)67(97)50(25-16-32-73-68(70)71)80-61(91)49-28-29-56(86)77-49/h9-11,19-20,41-42,44-55H,5-6,12-18,21-40H2,1-4H3,(H,72,89)(H,74,98)(H,75,90)(H,76,92)(H,77,86)(H,78,93)(H,79,95)(H,80,91)(H,81,94)(H,82,88)(H,83,96)(H4,70,71,73)/t42-,44-,45+,46?,47+,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1.

What are the key properties of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[(5S)-5-[[(4R,7S,10S,13R)-13-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-6-oxo-6-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexyl]carbamate?

[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[(5S)-5-[[(4R,7S,10S,13R)-13-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-6-oxo-6-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexyl]carbamate has a molecular weight of 1445.82 g/mol, XLogP of 0.16, 32 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[(5S)-5-[[(4R,7S,10S,13R)-13-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-6-oxo-6-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexyl]carbamate is sourced from PubChem (CID 174113661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).