[4-[[(3S)-4-methyl-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopentyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-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]-N-methylcarbamate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[[(3S)-4-methyl-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopentyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-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]-N-methylcarbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[[(3S)-4-methyl-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopentyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-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]-N-methylcarbamate

[4-[[(3S)-4-methyl-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopentyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-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]-N-methylcarbamate (PubChem CID 160835653) has the molecular formula C66H102N6O13S and a molecular weight of 1219.64 g/mol. Its IUPAC name is [4-[[(3S)-4-methyl-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopentyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-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]-N-methylcarbamate.

Molecular Properties

Compound Name	[4-[[(3S)-4-methyl-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopentyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-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]-N-methylcarbamate
PubChem CID	160835653
Molecular Formula	C66H102N6O13S
Molecular Weight	1219.64 g/mol
Exact Mass	1218.72
IUPAC Name	[4-[[(3S)-4-methyl-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopentyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-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]-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)C[C@H](C)C(O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NCC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SC)C2=O)C(C)C)cc1)C(C)C
InChI	InChI=1S/C66H102N6O13S/c1-16-43(8)61(54(83-13)36-57(77)71-33-23-26-50(71)63(84-14)45(10)51(73)34-44(9)62(79)47-24-19-17-20-25-47)69(11)64(80)49(40(2)3)35-52(74)60(42(6)7)70(12)66(82)85-39-46-28-30-48(31-29-46)67-38-53(75)59(41(4)5)68-56(76)27-21-18-22-32-72-58(78)37-55(86-15)65(72)81/h17,19-20,24-25,28-31,40-45,49-50,54-55,59-63,67,79H,16,18,21-23,26-27,32-39H2,1-15H3,(H,68,76)/t43-,44-,45-,49-,50-,54+,55?,59-,60-,61-,62?,63+/m0/s1
InChIKey	FORCPTSYDZSEMM-NJHGXQOASA-N
XLogP	8.93
TPSA	238.57 Å²
H-Bond Donors	3
H-Bond Acceptors	15
Rotatable Bonds	37
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.64
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Analyze [4-[[(3S)-4-methyl-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopentyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-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]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3S)-4-methyl-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopentyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-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]-N-methylcarbamate?

The IUPAC name of [4-[[(3S)-4-methyl-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopentyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-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]-N-methylcarbamate (CID 160835653) is [4-[[(3S)-4-methyl-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopentyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-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]-N-methylcarbamate.

What is the SMILES notation for [4-[[(3S)-4-methyl-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopentyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-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]-N-methylcarbamate?

The canonical SMILES for [4-[[(3S)-4-methyl-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopentyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-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]-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)C[C@H](C)C(O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NCC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SC)C2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(3S)-4-methyl-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopentyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-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]-N-methylcarbamate?

The InChIKey is FORCPTSYDZSEMM-NJHGXQOASA-N. The full InChI is InChI=1S/C66H102N6O13S/c1-16-43(8)61(54(83-13)36-57(77)71-33-23-26-50(71)63(84-14)45(10)51(73)34-44(9)62(79)47-24-19-17-20-25-47)69(11)64(80)49(40(2)3)35-52(74)60(42(6)7)70(12)66(82)85-39-46-28-30-48(31-29-46)67-38-53(75)59(41(4)5)68-56(76)27-21-18-22-32-72-58(78)37-55(86-15)65(72)81/h17,19-20,24-25,28-31,40-45,49-50,54-55,59-63,67,79H,16,18,21-23,26-27,32-39H2,1-15H3,(H,68,76)/t43-,44-,45-,49-,50-,54+,55?,59-,60-,61-,62?,63+/m0/s1.

What are the key properties of [4-[[(3S)-4-methyl-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopentyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-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]-N-methylcarbamate?

Where does this data come from?

All data for [4-[[(3S)-4-methyl-3-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-oxopentyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-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]-N-methylcarbamate is sourced from PubChem (CID 160835653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).