[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-[3-[(2S,5R)-2-carbamoyl-8-(diaminomethylideneamino)-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-7-hydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C89H143N17O18S — CID 159141266

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-[3-[(2S,5R)-2-carbamoyl-8-(diaminomethylideneamino)-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-7-hydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-[3-[(2S,5R)-2-carbamoyl-8-(diaminomethylideneamino)-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-7-hydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 159141266) has the molecular formula C89H143N17O18S and a molecular weight of 1771.29 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-[3-[(2S,5R)-2-carbamoyl-8-(diaminomethylideneamino)-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-7-hydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-[3-[(2S,5R)-2-carbamoyl-8-(diaminomethylideneamino)-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-7-hydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 159141266
• Molecular Formula: C89H143N17O18S
• Molecular Weight: 1771.29 g/mol
• Exact Mass: 1770.05
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-[3-[(2S,5R)-2-carbamoyl-8-(diaminomethylideneamino)-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-7-hydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SC[C@@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)CC(C)=O)C(N)=O)C2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C89H143N17O18S/c1-16-54(8)78(70(123-15)47-73(112)105-42-26-32-66(105)57(11)58(12)67(108)43-55(9)79(114)60-27-19-17-20-28-60)103(13)85(120)76(52(4)5)102-83(118)77(53(6)7)104(14)89(122)124-49-59-34-36-64(37-35-59)99-81(116)62(30-24-40-98-88(95)121)45-69(110)75(51(2)3)101-72(111)33-21-18-22-41-106-74(113)48-71(84(106)119)125-50-63(80(90)115)46-68(109)65(31-25-39-97-87(93)94)100-82(117)61(44-56(10)107)29-23-38-96-86(91)92/h17,19-20,27-28,34-37,51-55,57-58,61-63,65-66,70-71,75-79,114H,16,18,21-26,29-33,38-50H2,1-15H3,(H2,90,115)(H,99,116)(H,100,117)(H,101,111)(H,102,118)(H4,91,92,96)(H4,93,94,97)(H3,95,98,121)/t54-,55-,57+,58+,61-,62?,63+,65+,66-,70+,71?,75-,76-,77-,78?,79+/m0/s1
• InChIKey: UKOQLILMQPJVDL-HJQSRULQSA-N
• XLogP: 6.06
• TPSA: 548.69 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 58
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1771.29
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-[3-[(2S,5R)-2-carbamoyl-8-(diaminomethylideneamino)-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-7-hydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-[3-[(2S,5R)-2-carbamoyl-8-(diaminomethylideneamino)-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-7-hydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 159141266) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-[3-[(2S,5R)-2-carbamoyl-8-(diaminomethylideneamino)-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-7-hydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-[3-[(2S,5R)-2-carbamoyl-8-(diaminomethylideneamino)-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-7-hydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-[3-[(2S,5R)-2-carbamoyl-8-(diaminomethylideneamino)-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-7-hydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SC[C@@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)CC(C)=O)C(N)=O)C2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-[3-[(2S,5R)-2-carbamoyl-8-(diaminomethylideneamino)-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-7-hydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is UKOQLILMQPJVDL-HJQSRULQSA-N. The full InChI is InChI=1S/C89H143N17O18S/c1-16-54(8)78(70(123-15)47-73(112)105-42-26-32-66(105)57(11)58(12)67(108)43-55(9)79(114)60-27-19-17-20-28-60)103(13)85(120)76(52(4)5)102-83(118)77(53(6)7)104(14)89(122)124-49-59-34-36-64(37-35-59)99-81(116)62(30-24-40-98-88(95)121)45-69(110)75(51(2)3)101-72(111)33-21-18-22-41-106-74(113)48-71(84(106)119)125-50-63(80(90)115)46-68(109)65(31-25-39-97-87(93)94)100-82(117)61(44-56(10)107)29-23-38-96-86(91)92/h17,19-20,27-28,34-37,51-55,57-58,61-63,65-66,70-71,75-79,114H,16,18,21-26,29-33,38-50H2,1-15H3,(H2,90,115)(H,99,116)(H,100,117)(H,101,111)(H,102,118)(H4,91,92,96)(H4,93,94,97)(H3,95,98,121)/t54-,55-,57+,58+,61-,62?,63+,65+,66-,70+,71?,75-,76-,77-,78?,79+/m0/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-[3-[(2S,5R)-2-carbamoyl-8-(diaminomethylideneamino)-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-7-hydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-[3-[(2S,5R)-2-carbamoyl-8-(diaminomethylideneamino)-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-7-hydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1771.29 g/mol, XLogP of 6.06, 58 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-[3-[(2S,5R)-2-carbamoyl-8-(diaminomethylideneamino)-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-7-hydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 159141266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).