[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[2-[[(6R)-2,6-dimethyl-7-(methylideneamino)-3,7-dioxoheptan-2-yl]amino]ethoxy]propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-[(4R)-4-methyl-5-oxo-5-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]pentyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C76H118N14O15S — CID 163837691

About [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[2-[[(6R)-2,6-dimethyl-7-(methylideneamino)-3,7-dioxoheptan-2-yl]amino]ethoxy]propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-[(4R)-4-methyl-5-oxo-5-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]pentyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[2-[[(6R)-2,6-dimethyl-7-(methylideneamino)-3,7-dioxoheptan-2-yl]amino]ethoxy]propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-[(4R)-4-methyl-5-oxo-5-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]pentyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 163837691) has the molecular formula C76H118N14O15S and a molecular weight of 1499.93 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[2-[[(6R)-2,6-dimethyl-7-(methylideneamino)-3,7-dioxoheptan-2-yl]amino]ethoxy]propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-[(4R)-4-methyl-5-oxo-5-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]pentyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[2-[[(6R)-2,6-dimethyl-7-(methylideneamino)-3,7-dioxoheptan-2-yl]amino]ethoxy]propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-[(4R)-4-methyl-5-oxo-5-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]pentyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 163837691
• Molecular Formula: C76H118N14O15S
• Molecular Weight: 1499.93 g/mol
• Exact Mass: 1498.86
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[2-[[(6R)-2,6-dimethyl-7-(methylideneamino)-3,7-dioxoheptan-2-yl]amino]ethoxy]propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-[(4R)-4-methyl-5-oxo-5-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]pentyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: C=NC(=O)[C@H](C)CCC(=O)C(C)(C)NCCOC[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NC(C)(C)C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@H]2CCC[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c2nccs2)OC)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C76H118N14O15S/c1-17-48(6)64(59(103-16)43-61(93)90-39-23-28-55(90)27-21-24-49(7)66(95)85-57(70-79-38-41-106-70)42-52-25-19-18-20-26-52)89(15)71(99)63(47(4)5)87-72(100)76(12,13)88-74(102)105-44-53-31-33-54(34-32-53)83-67(96)56(29-22-36-80-73(77)101)84-69(98)62(46(2)3)86-68(97)58(82-51(9)91)45-104-40-37-81-75(10,11)60(92)35-30-50(8)65(94)78-14/h18-20,25-26,31-34,38,41,46-50,55-59,62-64,81H,14,17,21-24,27-30,35-37,39-40,42-45H2,1-13,15-16H3,(H,82,91)(H,83,96)(H,84,98)(H,85,95)(H,86,97)(H,87,100)(H,88,102)(H3,77,80,101)/t48-,49+,50+,55+,56-,57-,58-,59+,62-,63-,64-/m0/s1
• InChIKey: OJFRLWMQZHLDPA-HIPVYUMXSA-N
• XLogP: 6.58
• TPSA: 398.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 46
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1499.93
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[2-[[(6R)-2,6-dimethyl-7-(methylideneamino)-3,7-dioxoheptan-2-yl]amino]ethoxy]propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-[(4R)-4-methyl-5-oxo-5-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]pentyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[2-[[(6R)-2,6-dimethyl-7-(methylideneamino)-3,7-dioxoheptan-2-yl]amino]ethoxy]propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-[(4R)-4-methyl-5-oxo-5-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]pentyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 163837691) is [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[2-[[(6R)-2,6-dimethyl-7-(methylideneamino)-3,7-dioxoheptan-2-yl]amino]ethoxy]propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-[(4R)-4-methyl-5-oxo-5-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]pentyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[2-[[(6R)-2,6-dimethyl-7-(methylideneamino)-3,7-dioxoheptan-2-yl]amino]ethoxy]propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-[(4R)-4-methyl-5-oxo-5-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]pentyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[2-[[(6R)-2,6-dimethyl-7-(methylideneamino)-3,7-dioxoheptan-2-yl]amino]ethoxy]propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-[(4R)-4-methyl-5-oxo-5-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]pentyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is C=NC(=O)[C@H](C)CCC(=O)C(C)(C)NCCOC[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NC(C)(C)C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@H]2CCC[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c2nccs2)OC)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[2-[[(6R)-2,6-dimethyl-7-(methylideneamino)-3,7-dioxoheptan-2-yl]amino]ethoxy]propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-[(4R)-4-methyl-5-oxo-5-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]pentyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is OJFRLWMQZHLDPA-HIPVYUMXSA-N. The full InChI is InChI=1S/C76H118N14O15S/c1-17-48(6)64(59(103-16)43-61(93)90-39-23-28-55(90)27-21-24-49(7)66(95)85-57(70-79-38-41-106-70)42-52-25-19-18-20-26-52)89(15)71(99)63(47(4)5)87-72(100)76(12,13)88-74(102)105-44-53-31-33-54(34-32-53)83-67(96)56(29-22-36-80-73(77)101)84-69(98)62(46(2)3)86-68(97)58(82-51(9)91)45-104-40-37-81-75(10,11)60(92)35-30-50(8)65(94)78-14/h18-20,25-26,31-34,38,41,46-50,55-59,62-64,81H,14,17,21-24,27-30,35-37,39-40,42-45H2,1-13,15-16H3,(H,82,91)(H,83,96)(H,84,98)(H,85,95)(H,86,97)(H,87,100)(H,88,102)(H3,77,80,101)/t48-,49+,50+,55+,56-,57-,58-,59+,62-,63-,64-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[2-[[(6R)-2,6-dimethyl-7-(methylideneamino)-3,7-dioxoheptan-2-yl]amino]ethoxy]propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-[(4R)-4-methyl-5-oxo-5-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]pentyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[2-[[(6R)-2,6-dimethyl-7-(methylideneamino)-3,7-dioxoheptan-2-yl]amino]ethoxy]propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-[(4R)-4-methyl-5-oxo-5-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]pentyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 1499.93 g/mol, XLogP of 6.58, 46 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[2-[[(6R)-2,6-dimethyl-7-(methylideneamino)-3,7-dioxoheptan-2-yl]amino]ethoxy]propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-[(4R)-4-methyl-5-oxo-5-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]pentyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 163837691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).