[4-[[(2S)-2-[4-[4,5-bis(bromomethyl)triazol-1-yl]butanoylamino]-6-(butanoylamino)hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C65H101Br2N11O12 — CID 118030365

About [4-[[(2S)-2-[4-[4,5-bis(bromomethyl)triazol-1-yl]butanoylamino]-6-(butanoylamino)hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[(2S)-2-[4-[4,5-bis(bromomethyl)triazol-1-yl]butanoylamino]-6-(butanoylamino)hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 118030365) has the molecular formula C65H101Br2N11O12 and a molecular weight of 1388.40 g/mol. Its IUPAC name is [4-[[(2S)-2-[4-[4,5-bis(bromomethyl)triazol-1-yl]butanoylamino]-6-(butanoylamino)hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[4-[4,5-bis(bromomethyl)triazol-1-yl]butanoylamino]-6-(butanoylamino)hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 118030365
• Molecular Formula: C65H101Br2N11O12
• Molecular Weight: 1388.40 g/mol
• Exact Mass: 1385.60
• IUPAC Name: [4-[[(2S)-2-[4-[4,5-bis(bromomethyl)triazol-1-yl]butanoylamino]-6-(butanoylamino)hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CCCC(=O)NCCCC[C@H](NC(=O)CCCn1nnc(CBr)c1CBr)C(=O)Nc1ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@H]2[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c2ccccc2)OC)C(C)C)C(C)C)cc1
• InChI: InChI=1S/C65H101Br2N11O12/c1-14-23-53(79)68-33-20-19-26-48(71-54(80)28-22-35-78-51(38-67)49(37-66)73-74-78)62(84)70-47-31-29-45(30-32-47)39-90-65(87)76(11)57(41(5)6)63(85)72-56(40(3)4)64(86)75(10)58(42(7)15-2)52(88-12)36-55(81)77-34-21-27-50(77)60(89-13)43(8)61(83)69-44(9)59(82)46-24-17-16-18-25-46/h16-18,24-25,29-32,40-44,48,50,52,56-60,82H,14-15,19-23,26-28,33-39H2,1-13H3,(H,68,79)(H,69,83)(H,70,84)(H,71,80)(H,72,85)/t42-,43+,44+,48-,50-,52+,56-,57-,58-,59+,60+/m0/s1
• InChIKey: ZMZLPHAREWFPQR-ARFOARNBSA-N
• XLogP: 7.95
• TPSA: 285.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1388.40
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[4-[4,5-bis(bromomethyl)triazol-1-yl]butanoylamino]-6-(butanoylamino)hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-2-[4-[4,5-bis(bromomethyl)triazol-1-yl]butanoylamino]-6-(butanoylamino)hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 118030365) is [4-[[(2S)-2-[4-[4,5-bis(bromomethyl)triazol-1-yl]butanoylamino]-6-(butanoylamino)hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,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]-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-[4-[4,5-bis(bromomethyl)triazol-1-yl]butanoylamino]-6-(butanoylamino)hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-2-[4-[4,5-bis(bromomethyl)triazol-1-yl]butanoylamino]-6-(butanoylamino)hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CCCC(=O)NCCCC[C@H](NC(=O)CCCn1nnc(CBr)c1CBr)C(=O)Nc1ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@H]2[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c2ccccc2)OC)C(C)C)C(C)C)cc1.

What is the InChIKey of [4-[[(2S)-2-[4-[4,5-bis(bromomethyl)triazol-1-yl]butanoylamino]-6-(butanoylamino)hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is ZMZLPHAREWFPQR-ARFOARNBSA-N. The full InChI is InChI=1S/C65H101Br2N11O12/c1-14-23-53(79)68-33-20-19-26-48(71-54(80)28-22-35-78-51(38-67)49(37-66)73-74-78)62(84)70-47-31-29-45(30-32-47)39-90-65(87)76(11)57(41(5)6)63(85)72-56(40(3)4)64(86)75(10)58(42(7)15-2)52(88-12)36-55(81)77-34-21-27-50(77)60(89-13)43(8)61(83)69-44(9)59(82)46-24-17-16-18-25-46/h16-18,24-25,29-32,40-44,48,50,52,56-60,82H,14-15,19-23,26-28,33-39H2,1-13H3,(H,68,79)(H,69,83)(H,70,84)(H,71,80)(H,72,85)/t42-,43+,44+,48-,50-,52+,56-,57-,58-,59+,60+/m0/s1.

What are the key properties of [4-[[(2S)-2-[4-[4,5-bis(bromomethyl)triazol-1-yl]butanoylamino]-6-(butanoylamino)hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[(2S)-2-[4-[4,5-bis(bromomethyl)triazol-1-yl]butanoylamino]-6-(butanoylamino)hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1388.40 g/mol, XLogP of 7.95, 38 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[4-[4,5-bis(bromomethyl)triazol-1-yl]butanoylamino]-6-(butanoylamino)hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 118030365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).