[4-[[(2R,5S)-5-[[2-[1,3-bis(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

C₇₅H₁₁₀N₁₀O₁₈S₂ — CID 163430099

About [4-[[(2R,5S)-5-[[2-[1,3-bis(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

[4-[[(2R,5S)-5-[[2-[1,3-bis(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (PubChem CID 163430099) has the molecular formula C₇₅H₁₁₀N₁₀O₁₈S₂ and a molecular weight of 1503.89 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[[2-[1,3-bis(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-5-[[2-[1,3-bis(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• PubChem CID: 163430099
• Molecular Formula: C₇₅H₁₁₀N₁₀O₁₈S₂
• Molecular Weight: 1503.89 g/mol
• Exact Mass: 1502.74
• IUPAC Name: [4-[[(2R,5S)-5-[[2-[1,3-bis(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• 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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)COC(CN2C(=O)C=C(SC)C2=O)CN2C(=O)C=C(SC)C2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C75H110N10O18S2/c1-17-45(8)66(57(100-13)35-61(89)83-32-22-26-54(83)68(101-14)46(9)69(93)78-47(10)67(92)49-23-19-18-20-24-49)81(11)71(95)53(42(2)3)34-56(87)65(44(6)7)82(12)75(99)103-40-48-27-29-51(30-28-48)79-70(94)50(25-21-31-77-74(76)98)33-55(86)64(43(4)5)80-60(88)41-102-52(38-84-62(90)36-58(104-15)72(84)96)39-85-63(91)37-59(105-16)73(85)97/h18-20,23-24,27-30,36-37,42-47,50,52-54,57,64-68,92H,17,21-22,25-26,31-35,38-41H2,1-16H3,(H,78,93)(H,79,94)(H,80,88)(H3,76,77,98)/t45-,46+,47+,50?,53-,54-,57+,64-,65-,66-,67+,68+/m0/s1
• InChIKey: QZHZOARDFUACOJ-HYTRJVCUSA-N
• XLogP: 6.39
• TPSA: 369.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 43
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1503.89
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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 [4-[[(2R,5S)-5-[[2-[1,3-bis(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2R,5S)-5-[[2-[1,3-bis(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (CID 163430099) is [4-[[(2R,5S)-5-[[2-[1,3-bis(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2R,5S)-5-[[2-[1,3-bis(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2R,5S)-5-[[2-[1,3-bis(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate 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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)COC(CN2C(=O)C=C(SC)C2=O)CN2C(=O)C=C(SC)C2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2R,5S)-5-[[2-[1,3-bis(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The InChIKey is QZHZOARDFUACOJ-HYTRJVCUSA-N. The full InChI is InChI=1S/C75H110N10O18S2/c1-17-45(8)66(57(100-13)35-61(89)83-32-22-26-54(83)68(101-14)46(9)69(93)78-47(10)67(92)49-23-19-18-20-24-49)81(11)71(95)53(42(2)3)34-56(87)65(44(6)7)82(12)75(99)103-40-48-27-29-51(30-28-48)79-70(94)50(25-21-31-77-74(76)98)33-55(86)64(43(4)5)80-60(88)41-102-52(38-84-62(90)36-58(104-15)72(84)96)39-85-63(91)37-59(105-16)73(85)97/h18-20,23-24,27-30,36-37,42-47,50,52-54,57,64-68,92H,17,21-22,25-26,31-35,38-41H2,1-16H3,(H,78,93)(H,79,94)(H,80,88)(H3,76,77,98)/t45-,46+,47+,50?,53-,54-,57+,64-,65-,66-,67+,68+/m0/s1.

What are the key properties of [4-[[(2R,5S)-5-[[2-[1,3-bis(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

[4-[[(2R,5S)-5-[[2-[1,3-bis(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate has a molecular weight of 1503.89 g/mol, XLogP of 6.39, 43 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-5-[[2-[1,3-bis(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 163430099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163430099 — identifiers, structure, computed properties (public domain)

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