[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C73H114N12O15S — CID 118594290

About [4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 118594290) has the molecular formula C73H114N12O15S and a molecular weight of 1431.85 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-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-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 118594290
• Molecular Formula: C73H114N12O15S
• Molecular Weight: 1431.85 g/mol
• Exact Mass: 1430.82
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-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@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SCC3(CC(N)=O)CC3)C2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C73H114N12O15S/c1-14-47(8)63(54(98-12)39-58(88)84-38-22-26-53(84)64(99-13)48(9)65(90)76-36-32-49-23-17-15-18-24-49)82(10)70(95)61(45(4)5)81-68(93)62(46(6)7)83(11)72(97)100-42-50-28-30-51(31-29-50)78-66(91)52(25-21-35-77-71(75)96)79-67(92)60(44(2)3)80-57(87)27-19-16-20-37-85-59(89)40-55(69(85)94)101-43-73(33-34-73)41-56(74)86/h15,17-18,23-24,28-31,44-48,52-55,60-64H,14,16,19-22,25-27,32-43H2,1-13H3,(H2,74,86)(H,76,90)(H,78,91)(H,79,92)(H,80,87)(H,81,93)(H3,75,77,96)/t47-,48+,52-,53-,54+,55?,60-,61-,62-,63-,64+/m0/s1
• InChIKey: GHDKBZWZKIIARG-HLPIYCFOSA-N
• XLogP: 5.79
• TPSA: 369.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 43
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1431.85
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	8
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 [4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-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-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 118594290) is [4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-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-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-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-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-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@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SCC3(CC(N)=O)CC3)C2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-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 GHDKBZWZKIIARG-HLPIYCFOSA-N. The full InChI is InChI=1S/C73H114N12O15S/c1-14-47(8)63(54(98-12)39-58(88)84-38-22-26-53(84)64(99-13)48(9)65(90)76-36-32-49-23-17-15-18-24-49)82(10)70(95)61(45(4)5)81-68(93)62(46(6)7)83(11)72(97)100-42-50-28-30-51(31-29-50)78-66(91)52(25-21-35-77-71(75)96)79-67(92)60(44(2)3)80-57(87)27-19-16-20-37-85-59(89)40-55(69(85)94)101-43-73(33-34-73)41-56(74)86/h15,17-18,23-24,28-31,44-48,52-55,60-64H,14,16,19-22,25-27,32-43H2,1-13H3,(H2,74,86)(H,76,90)(H,78,91)(H,79,92)(H,80,87)(H,81,93)(H3,75,77,96)/t47-,48+,52-,53-,54+,55?,60-,61-,62-,63-,64+/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-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 1431.85 g/mol, XLogP of 5.79, 43 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-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 118594290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).