(2S)-2-acetamido-N-[(3R,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]-N,3-dimethylbutanamide;[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2R)-3-methylbutan-2-yl]carbamate

C71H115N11O15S — CID 161030666

About (2S)-2-acetamido-N-[(3R,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]-N,3-dimethylbutanamide;[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2R)-3-methylbutan-2-yl]carbamate

(2S)-2-acetamido-N-[(3R,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]-N,3-dimethylbutanamide;[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2R)-3-methylbutan-2-yl]carbamate (PubChem CID 161030666) has the molecular formula C71H115N11O15S and a molecular weight of 1394.83 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(3R,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]-N,3-dimethylbutanamide;[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2R)-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(3R,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]-N,3-dimethylbutanamide;[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2R)-3-methylbutan-2-yl]carbamate
• PubChem CID: 161030666
• Molecular Formula: C71H115N11O15S
• Molecular Weight: 1394.83 g/mol
• Exact Mass: 1393.83
• IUPAC Name: (2S)-2-acetamido-N-[(3R,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]-N,3-dimethylbutanamide;[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2R)-3-methylbutan-2-yl]carbamate
• SMILES: CC[C@H](C)C([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](NC(C)=O)C(C)C.CSC1CC(=O)N(CCCCCC(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)[C@H](C)C(C)C)cc2)C(C)C)C1=O
• InChI: InChI=1S/C36H57N7O8S.C35H58N4O7/c1-22(2)24(5)42(6)36(50)51-21-25-14-16-26(17-15-25)39-32(46)27(12-11-18-38-35(37)49)40-33(47)31(23(3)4)41-29(44)13-9-8-10-19-43-30(45)20-28(52-7)34(43)48;1-11-22(4)31(38(8)35(44)30(21(2)3)37-25(7)40)28(45-9)20-29(41)39-19-15-18-27(39)33(46-10)23(5)34(43)36-24(6)32(42)26-16-13-12-14-17-26/h14-17,22-24,27-28,31H,8-13,18-21H2,1-7H3,(H,39,46)(H,40,47)(H,41,44)(H3,37,38,49);12-14,16-17,21-24,27-28,30-33,42H,11,15,18-20H2,1-10H3,(H,36,43)(H,37,40)/t24-,27+,28?,31?;22-,23+,24+,27-,28+,30-,31?,32+,33+/m10/s1
• InChIKey: TZOOSVWNTPFLBM-YDYMWPOISA-N
• XLogP: 6.67
• TPSA: 346.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1394.83
LogP ≤ 5	6.67
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 (2S)-2-acetamido-N-[(3R,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]-N,3-dimethylbutanamide;[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2R)-3-methylbutan-2-yl]carbamate?

The IUPAC name of (2S)-2-acetamido-N-[(3R,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]-N,3-dimethylbutanamide;[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2R)-3-methylbutan-2-yl]carbamate (CID 161030666) is (2S)-2-acetamido-N-[(3R,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]-N,3-dimethylbutanamide;[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2R)-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for (2S)-2-acetamido-N-[(3R,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]-N,3-dimethylbutanamide;[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2R)-3-methylbutan-2-yl]carbamate?

The canonical SMILES for (2S)-2-acetamido-N-[(3R,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]-N,3-dimethylbutanamide;[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2R)-3-methylbutan-2-yl]carbamate is CC[C@H](C)C([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](NC(C)=O)C(C)C.CSC1CC(=O)N(CCCCCC(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)[C@H](C)C(C)C)cc2)C(C)C)C1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(3R,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]-N,3-dimethylbutanamide;[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2R)-3-methylbutan-2-yl]carbamate?

The InChIKey is TZOOSVWNTPFLBM-YDYMWPOISA-N. The full InChI is InChI=1S/C36H57N7O8S.C35H58N4O7/c1-22(2)24(5)42(6)36(50)51-21-25-14-16-26(17-15-25)39-32(46)27(12-11-18-38-35(37)49)40-33(47)31(23(3)4)41-29(44)13-9-8-10-19-43-30(45)20-28(52-7)34(43)48;1-11-22(4)31(38(8)35(44)30(21(2)3)37-25(7)40)28(45-9)20-29(41)39-19-15-18-27(39)33(46-10)23(5)34(43)36-24(6)32(42)26-16-13-12-14-17-26/h14-17,22-24,27-28,31H,8-13,18-21H2,1-7H3,(H,39,46)(H,40,47)(H,41,44)(H3,37,38,49);12-14,16-17,21-24,27-28,30-33,42H,11,15,18-20H2,1-10H3,(H,36,43)(H,37,40)/t24-,27+,28?,31?;22-,23+,24+,27-,28+,30-,31?,32+,33+/m10/s1.

What are the key properties of (2S)-2-acetamido-N-[(3R,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]-N,3-dimethylbutanamide;[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2R)-3-methylbutan-2-yl]carbamate?

(2S)-2-acetamido-N-[(3R,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]-N,3-dimethylbutanamide;[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2R)-3-methylbutan-2-yl]carbamate has a molecular weight of 1394.83 g/mol, XLogP of 6.67, 38 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(3R,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]-N,3-dimethylbutanamide;[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2R)-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 161030666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).