4-[[6-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1S,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]amino]-4-oxo-3-[3-oxo-3-(2-oxopropylamino)-2-(propanoylamino)propyl]sulfanylbutanoic acid

C80H126N10O19S — CID 160954830

About 4-[[6-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1S,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]amino]-4-oxo-3-[3-oxo-3-(2-oxopropylamino)-2-(propanoylamino)propyl]sulfanylbutanoic acid

4-[[6-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1S,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]amino]-4-oxo-3-[3-oxo-3-(2-oxopropylamino)-2-(propanoylamino)propyl]sulfanylbutanoic acid (PubChem CID 160954830) has the molecular formula C80H126N10O19S and a molecular weight of 1564.01 g/mol. Its IUPAC name is 4-[[6-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1S,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]amino]-4-oxo-3-[3-oxo-3-(2-oxopropylamino)-2-(propanoylamino)propyl]sulfanylbutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1S,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]amino]-4-oxo-3-[3-oxo-3-(2-oxopropylamino)-2-(propanoylamino)propyl]sulfanylbutanoic acid
• PubChem CID: 160954830
• Molecular Formula: C80H126N10O19S
• Molecular Weight: 1564.01 g/mol
• Exact Mass: 1562.89
• IUPAC Name: 4-[[6-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1S,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]amino]-4-oxo-3-[3-oxo-3-(2-oxopropylamino)-2-(propanoylamino)propyl]sulfanylbutanoic acid
• SMILES: CCC(=O)NC(CSC(CC(=O)O)C(=O)NCCCCCC(=O)N[C@@H](C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)[C@@H](C(=O)C[C@@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@H]2[C@@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c2ccccc2)OC)C(C)C)C(C)C)cc1)C(C)C)C(=O)NCC(C)=O
• InChI: InChI=1S/C80H126N10O19S/c1-17-50(9)72(64(107-15)42-68(97)90-38-26-30-60(90)74(108-16)53(12)61(92)39-51(10)73(100)55-27-21-19-22-28-55)88(13)78(104)58(47(3)4)41-63(94)71(49(7)8)89(14)80(106)109-45-54-32-34-57(35-33-54)85-75(101)56(29-25-37-83-79(81)105)40-62(93)70(48(5)6)87-67(96)31-23-20-24-36-82-77(103)65(43-69(98)99)110-46-59(86-66(95)18-2)76(102)84-44-52(11)91/h19,21-22,27-28,32-35,47-51,53,56,58-60,64-65,70-74,100H,17-18,20,23-26,29-31,36-46H2,1-16H3,(H,82,103)(H,84,102)(H,85,101)(H,86,95)(H,87,96)(H,98,99)(H3,81,83,105)/t50-,51-,53-,56?,58+,59?,60-,64+,65?,70+,71+,72-,73+,74-/m0/s1
• InChIKey: LCYBZMZWFRXLGJ-LVMUUQKFSA-N
• XLogP: 7.72
• TPSA: 415.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 52
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1564.01
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1S,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]amino]-4-oxo-3-[3-oxo-3-(2-oxopropylamino)-2-(propanoylamino)propyl]sulfanylbutanoic acid?

The IUPAC name of 4-[[6-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1S,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]amino]-4-oxo-3-[3-oxo-3-(2-oxopropylamino)-2-(propanoylamino)propyl]sulfanylbutanoic acid (CID 160954830) is 4-[[6-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1S,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]amino]-4-oxo-3-[3-oxo-3-(2-oxopropylamino)-2-(propanoylamino)propyl]sulfanylbutanoic acid.

What is the SMILES notation for 4-[[6-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1S,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]amino]-4-oxo-3-[3-oxo-3-(2-oxopropylamino)-2-(propanoylamino)propyl]sulfanylbutanoic acid?

The canonical SMILES for 4-[[6-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1S,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]amino]-4-oxo-3-[3-oxo-3-(2-oxopropylamino)-2-(propanoylamino)propyl]sulfanylbutanoic acid is CCC(=O)NC(CSC(CC(=O)O)C(=O)NCCCCCC(=O)N[C@@H](C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)[C@@H](C(=O)C[C@@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@H]2[C@@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c2ccccc2)OC)C(C)C)C(C)C)cc1)C(C)C)C(=O)NCC(C)=O.

What is the InChIKey of 4-[[6-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1S,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]amino]-4-oxo-3-[3-oxo-3-(2-oxopropylamino)-2-(propanoylamino)propyl]sulfanylbutanoic acid?

The InChIKey is LCYBZMZWFRXLGJ-LVMUUQKFSA-N. The full InChI is InChI=1S/C80H126N10O19S/c1-17-50(9)72(64(107-15)42-68(97)90-38-26-30-60(90)74(108-16)53(12)61(92)39-51(10)73(100)55-27-21-19-22-28-55)88(13)78(104)58(47(3)4)41-63(94)71(49(7)8)89(14)80(106)109-45-54-32-34-57(35-33-54)85-75(101)56(29-25-37-83-79(81)105)40-62(93)70(48(5)6)87-67(96)31-23-20-24-36-82-77(103)65(43-69(98)99)110-46-59(86-66(95)18-2)76(102)84-44-52(11)91/h19,21-22,27-28,32-35,47-51,53,56,58-60,64-65,70-74,100H,17-18,20,23-26,29-31,36-46H2,1-16H3,(H,82,103)(H,84,102)(H,85,101)(H,86,95)(H,87,96)(H,98,99)(H3,81,83,105)/t50-,51-,53-,56?,58+,59?,60-,64+,65?,70+,71+,72-,73+,74-/m0/s1.

What are the key properties of 4-[[6-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1S,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]amino]-4-oxo-3-[3-oxo-3-(2-oxopropylamino)-2-(propanoylamino)propyl]sulfanylbutanoic acid?

4-[[6-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1S,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]amino]-4-oxo-3-[3-oxo-3-(2-oxopropylamino)-2-(propanoylamino)propyl]sulfanylbutanoic acid has a molecular weight of 1564.01 g/mol, XLogP of 7.72, 52 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[[(3R,6R)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1S,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]amino]-4-oxo-3-[3-oxo-3-(2-oxopropylamino)-2-(propanoylamino)propyl]sulfanylbutanoic acid is sourced from PubChem (CID 160954830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).