[4-[[(2S)-2-[[2-[4-[4,5-bis(chloromethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]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]-1-oxobutan-2-yl]-N-methylcarbamate

C65H101Cl2N13O13 — CID 134233302

About [4-[[(2S)-2-[[2-[4-[4,5-bis(chloromethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]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]-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[(2S)-2-[[2-[4-[4,5-bis(chloromethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]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]-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 134233302) has the molecular formula C65H101Cl2N13O13 and a molecular weight of 1343.51 g/mol. Its IUPAC name is [4-[[(2S)-2-[[2-[4-[4,5-bis(chloromethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]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]-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[2-[4-[4,5-bis(chloromethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]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]-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 134233302
• Molecular Formula: C65H101Cl2N13O13
• Molecular Weight: 1343.51 g/mol
• Exact Mass: 1341.70
• IUPAC Name: [4-[[(2S)-2-[[2-[4-[4,5-bis(chloromethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]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]-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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](CC)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCn2nnc(CCl)c2CCl)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C65H101Cl2N13O13/c1-14-40(7)56(51(91-12)34-53(82)79-32-20-25-49(79)58(92-13)41(8)59(84)70-42(9)57(83)44-22-17-16-18-23-44)78(11)63(88)55(39(5)6)74-61(86)48(15-2)77(10)65(90)93-37-43-27-29-45(30-28-43)71-60(85)46(24-19-31-69-64(68)89)72-62(87)54(38(3)4)73-52(81)26-21-33-80-50(36-67)47(35-66)75-76-80/h16-18,22-23,27-30,38-42,46,48-49,51,54-58,83H,14-15,19-21,24-26,31-37H2,1-13H3,(H,70,84)(H,71,85)(H,72,87)(H,73,81)(H,74,86)(H3,68,69,89)/t40-,41+,42+,46-,48-,49-,51+,54?,55-,56-,57+,58+/m0/s1
• InChIKey: HVMSYGAVKDGUFN-HKOCFKIHSA-N
• XLogP: 5.90
• TPSA: 340.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1343.51
LogP ≤ 5	5.90
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': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[2-[4-[4,5-bis(chloromethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]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]-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-2-[[2-[4-[4,5-bis(chloromethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]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]-1-oxobutan-2-yl]-N-methylcarbamate (CID 134233302) is [4-[[(2S)-2-[[2-[4-[4,5-bis(chloromethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]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]-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-2-[[2-[4-[4,5-bis(chloromethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]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]-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-2-[[2-[4-[4,5-bis(chloromethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]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]-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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](CC)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCn2nnc(CCl)c2CCl)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[2-[4-[4,5-bis(chloromethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]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]-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is HVMSYGAVKDGUFN-HKOCFKIHSA-N. The full InChI is InChI=1S/C65H101Cl2N13O13/c1-14-40(7)56(51(91-12)34-53(82)79-32-20-25-49(79)58(92-13)41(8)59(84)70-42(9)57(83)44-22-17-16-18-23-44)78(11)63(88)55(39(5)6)74-61(86)48(15-2)77(10)65(90)93-37-43-27-29-45(30-28-43)71-60(85)46(24-19-31-69-64(68)89)72-62(87)54(38(3)4)73-52(81)26-21-33-80-50(36-67)47(35-66)75-76-80/h16-18,22-23,27-30,38-42,46,48-49,51,54-58,83H,14-15,19-21,24-26,31-37H2,1-13H3,(H,70,84)(H,71,85)(H,72,87)(H,73,81)(H,74,86)(H3,68,69,89)/t40-,41+,42+,46-,48-,49-,51+,54?,55-,56-,57+,58+/m0/s1.

What are the key properties of [4-[[(2S)-2-[[2-[4-[4,5-bis(chloromethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]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]-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[(2S)-2-[[2-[4-[4,5-bis(chloromethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]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]-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1343.51 g/mol, XLogP of 5.90, 38 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[2-[4-[4,5-bis(chloromethyl)triazol-1-yl]butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]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]-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 134233302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).