(4R,7S)-4-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-carboxy-1-methoxy-2-methyl-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]-7-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-oxooctanoic acid

C75H110N6O18 — CID 159699689

About (4R,7S)-4-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-carboxy-1-methoxy-2-methyl-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]-7-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-oxooctanoic acid

(4R,7S)-4-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-carboxy-1-methoxy-2-methyl-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]-7-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-oxooctanoic acid (PubChem CID 159699689) has the molecular formula C75H110N6O18 and a molecular weight of 1383.73 g/mol. Its IUPAC name is (4R,7S)-4-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-carboxy-1-methoxy-2-methyl-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]-7-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-oxooctanoic acid.

Molecular Properties

• Compound Name: (4R,7S)-4-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-carboxy-1-methoxy-2-methyl-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]-7-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-oxooctanoic acid
• PubChem CID: 159699689
• Molecular Formula: C75H110N6O18
• Molecular Weight: 1383.73 g/mol
• Exact Mass: 1382.79
• IUPAC Name: (4R,7S)-4-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-carboxy-1-methoxy-2-methyl-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]-7-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-oxooctanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCC(=O)O)CC(=O)[C@H](C)NC(=O)C(CC(=O)CCCCCN2C(=O)C=CC2=O)CC(C)C)cc1)C(C)C
• InChI: InChI=1S/C75H110N6O18/c1-15-48(8)69(63(97-13)43-66(88)80-36-22-26-59(80)70(98-14)49(9)60(83)41-55(74(94)95)38-51-23-18-16-19-24-51)78(11)73(93)58(46(4)5)42-62(85)68(47(6)7)79(12)75(96)99-44-52-27-30-56(31-28-52)77-71(91)53(29-34-67(89)90)40-61(84)50(10)76-72(92)54(37-45(2)3)39-57(82)25-20-17-21-35-81-64(86)32-33-65(81)87/h16,18-19,23-24,27-28,30-33,45-50,53-55,58-59,63,68-70H,15,17,20-22,25-26,29,34-44H2,1-14H3,(H,76,92)(H,77,91)(H,89,90)(H,94,95)/t48-,49-,50-,53?,54?,55+,58-,59-,63+,68-,69-,70+/m0/s1
• InChIKey: PPQSQWVROJFQLL-HEPUKTLWSA-N
• XLogP: 9.32
• TPSA: 327.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 45
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.73
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-carboxy-1-methoxy-2-methyl-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]-7-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-oxooctanoic acid?

The IUPAC name of (4R,7S)-4-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-carboxy-1-methoxy-2-methyl-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]-7-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-oxooctanoic acid (CID 159699689) is (4R,7S)-4-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-carboxy-1-methoxy-2-methyl-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]-7-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-oxooctanoic acid.

What is the SMILES notation for (4R,7S)-4-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-carboxy-1-methoxy-2-methyl-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]-7-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-oxooctanoic acid?

The canonical SMILES for (4R,7S)-4-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-carboxy-1-methoxy-2-methyl-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]-7-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-oxooctanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCC(=O)O)CC(=O)[C@H](C)NC(=O)C(CC(=O)CCCCCN2C(=O)C=CC2=O)CC(C)C)cc1)C(C)C.

What is the InChIKey of (4R,7S)-4-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-carboxy-1-methoxy-2-methyl-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]-7-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-oxooctanoic acid?

The InChIKey is PPQSQWVROJFQLL-HEPUKTLWSA-N. The full InChI is InChI=1S/C75H110N6O18/c1-15-48(8)69(63(97-13)43-66(88)80-36-22-26-59(80)70(98-14)49(9)60(83)41-55(74(94)95)38-51-23-18-16-19-24-51)78(11)73(93)58(46(4)5)42-62(85)68(47(6)7)79(12)75(96)99-44-52-27-30-56(31-28-52)77-71(91)53(29-34-67(89)90)40-61(84)50(10)76-72(92)54(37-45(2)3)39-57(82)25-20-17-21-35-81-64(86)32-33-65(81)87/h16,18-19,23-24,27-28,30-33,45-50,53-55,58-59,63,68-70H,15,17,20-22,25-26,29,34-44H2,1-14H3,(H,76,92)(H,77,91)(H,89,90)(H,94,95)/t48-,49-,50-,53?,54?,55+,58-,59-,63+,68-,69-,70+/m0/s1.

What are the key properties of (4R,7S)-4-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-carboxy-1-methoxy-2-methyl-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]-7-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-oxooctanoic acid?

(4R,7S)-4-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-carboxy-1-methoxy-2-methyl-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]-7-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-oxooctanoic acid has a molecular weight of 1383.73 g/mol, XLogP of 9.32, 45 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-4-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-carboxy-1-methoxy-2-methyl-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]-7-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-oxooctanoic acid is sourced from PubChem (CID 159699689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).