[4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-7-(carbamoylamino)heptanoyl]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-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]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

C67H106N12O14S — CID 166727030

About [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-7-(carbamoylamino)heptanoyl]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-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]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-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-7-(carbamoylamino)heptanoyl]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-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]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 166727030) has the molecular formula C67H106N12O14S and a molecular weight of 1335.72 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-7-(carbamoylamino)heptanoyl]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-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]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-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-7-(carbamoylamino)heptanoyl]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-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]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: 166727030
• Molecular Formula: C67H106N12O14S
• Molecular Weight: 1335.72 g/mol
• Exact Mass: 1334.77
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-7-(carbamoylamino)heptanoyl]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-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]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)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCON)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C67H106N12O14S/c1-14-44(8)58(52(89-12)39-54(81)79-33-21-25-51(79)59(90-13)45(9)60(82)74-50(64-70-32-37-94-64)38-46-22-17-15-18-23-46)77(10)65(86)56(42(4)5)76-63(85)57(43(6)7)78(11)67(88)92-40-47-26-28-48(29-27-47)72-61(83)49(24-19-16-20-31-71-66(68)87)73-62(84)55(41(2)3)75-53(80)30-34-91-35-36-93-69/h15,17-18,22-23,26-29,32,37,41-45,49-52,55-59H,14,16,19-21,24-25,30-31,33-36,38-40,69H2,1-13H3,(H,72,83)(H,73,84)(H,74,82)(H,75,80)(H,76,85)(H3,68,71,87)/t44-,45+,49-,50-,51-,52+,55-,56-,57-,58-,59+/m0/s1
• InChIKey: ZBXQXQMBHZPZIU-RABOXUGDSA-N
• XLogP: 5.99
• TPSA: 346.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 41
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1335.72
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-7-(carbamoylamino)heptanoyl]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-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]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-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-7-(carbamoylamino)heptanoyl]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-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]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 166727030) is [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-7-(carbamoylamino)heptanoyl]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-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]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-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-7-(carbamoylamino)heptanoyl]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-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]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-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-7-(carbamoylamino)heptanoyl]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-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]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)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCON)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-7-(carbamoylamino)heptanoyl]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-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]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 ZBXQXQMBHZPZIU-RABOXUGDSA-N. The full InChI is InChI=1S/C67H106N12O14S/c1-14-44(8)58(52(89-12)39-54(81)79-33-21-25-51(79)59(90-13)45(9)60(82)74-50(64-70-32-37-94-64)38-46-22-17-15-18-23-46)77(10)65(86)56(42(4)5)76-63(85)57(43(6)7)78(11)67(88)92-40-47-26-28-48(29-27-47)72-61(83)49(24-19-16-20-31-71-66(68)87)73-62(84)55(41(2)3)75-53(80)30-34-91-35-36-93-69/h15,17-18,22-23,26-29,32,37,41-45,49-52,55-59H,14,16,19-21,24-25,30-31,33-36,38-40,69H2,1-13H3,(H,72,83)(H,73,84)(H,74,82)(H,75,80)(H,76,85)(H3,68,71,87)/t44-,45+,49-,50-,51-,52+,55-,56-,57-,58-,59+/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-7-(carbamoylamino)heptanoyl]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-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]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-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-7-(carbamoylamino)heptanoyl]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-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]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 1335.72 g/mol, XLogP of 5.99, 41 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-7-(carbamoylamino)heptanoyl]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-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]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 166727030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).