4-[4,5-bis(bromomethyl)triazol-1-yl]butanoic acid;tert-butyl 2-bromoacetate;2-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]acetic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-3-[4-(2-hydrazinyl-2-oxoethoxy)phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C106H174Br3N15O27S2 — CID 159839097

About 4-[4,5-bis(bromomethyl)triazol-1-yl]butanoic acid;tert-butyl 2-bromoacetate;2-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]acetic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-3-[4-(2-hydrazinyl-2-oxoethoxy)phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

4-[4,5-bis(bromomethyl)triazol-1-yl]butanoic acid;tert-butyl 2-bromoacetate;2-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]acetic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-3-[4-(2-hydrazinyl-2-oxoethoxy)phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 159839097) has the molecular formula C106H174Br3N15O27S2 and a molecular weight of 2394.48 g/mol. Its IUPAC name is 4-[4,5-bis(bromomethyl)triazol-1-yl]butanoic acid;tert-butyl 2-bromoacetate;2-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]acetic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-3-[4-(2-hydrazinyl-2-oxoethoxy)phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: 4-[4,5-bis(bromomethyl)triazol-1-yl]butanoic acid;tert-butyl 2-bromoacetate;2-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]acetic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-3-[4-(2-hydrazinyl-2-oxoethoxy)phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 159839097
• Molecular Formula: C106H174Br3N15O27S2
• Molecular Weight: 2394.48 g/mol
• Exact Mass: 2389.97
• IUPAC Name: 4-[4,5-bis(bromomethyl)triazol-1-yl]butanoic acid;tert-butyl 2-bromoacetate;2-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]acetic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-3-[4-(2-hydrazinyl-2-oxoethoxy)phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• SMILES: CC(C)(C)OC(=O)CBr.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](Cc1ccc(OCC(=O)NN)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.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](Cc1ccc(OCC(=O)O)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.O=C(O)CCCn1nnc(CBr)c1CBr
• InChI: InChI=1S/C46H77N7O11S.C46H75N5O12S.C8H11Br2N3O2.C6H11BrO2/c1-13-29(6)42(52(10)46(59)34(27(2)3)24-37(54)41(28(4)5)51(8)9)38(62-11)25-40(56)53-22-14-15-36(53)43(63-12)30(7)44(57)48-35(45(58)50-65(60,61)33-20-21-33)23-31-16-18-32(19-17-31)64-26-39(55)49-47;1-13-29(6)42(50(10)46(58)34(27(2)3)24-37(52)41(28(4)5)49(8)9)38(61-11)25-39(53)51-22-14-15-36(51)43(62-12)30(7)44(56)47-35(45(57)48-64(59,60)33-20-21-33)23-31-16-18-32(19-17-31)63-26-40(54)55;9-4-6-7(5-10)13(12-11-6)3-1-2-8(14)15;1-6(2,3)9-5(8)4-7/h16-19,27-30,33-36,38,41-43H,13-15,20-26,47H2,1-12H3,(H,48,57)(H,49,55)(H,50,58);16-19,27-30,33-36,38,41-43H,13-15,20-26H2,1-12H3,(H,47,56)(H,48,57)(H,54,55);1-5H2,(H,14,15);4H2,1-3H3/t2*29-,30+,34-,35-,36-,38+,41-,42-,43+;;/m00../s1
• InChIKey: NOLMKDKXJHJTMR-HFJRNBCRSA-N
• XLogP: 9.61
• TPSA: 548.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 61
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2394.48
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis(bromomethyl)triazol-1-yl]butanoic acid;tert-butyl 2-bromoacetate;2-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]acetic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-3-[4-(2-hydrazinyl-2-oxoethoxy)phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of 4-[4,5-bis(bromomethyl)triazol-1-yl]butanoic acid;tert-butyl 2-bromoacetate;2-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]acetic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-3-[4-(2-hydrazinyl-2-oxoethoxy)phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 159839097) is 4-[4,5-bis(bromomethyl)triazol-1-yl]butanoic acid;tert-butyl 2-bromoacetate;2-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]acetic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-3-[4-(2-hydrazinyl-2-oxoethoxy)phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for 4-[4,5-bis(bromomethyl)triazol-1-yl]butanoic acid;tert-butyl 2-bromoacetate;2-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]acetic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-3-[4-(2-hydrazinyl-2-oxoethoxy)phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for 4-[4,5-bis(bromomethyl)triazol-1-yl]butanoic acid;tert-butyl 2-bromoacetate;2-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]acetic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-3-[4-(2-hydrazinyl-2-oxoethoxy)phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is CC(C)(C)OC(=O)CBr.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](Cc1ccc(OCC(=O)NN)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.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](Cc1ccc(OCC(=O)O)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.O=C(O)CCCn1nnc(CBr)c1CBr.

What is the InChIKey of 4-[4,5-bis(bromomethyl)triazol-1-yl]butanoic acid;tert-butyl 2-bromoacetate;2-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]acetic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-3-[4-(2-hydrazinyl-2-oxoethoxy)phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is NOLMKDKXJHJTMR-HFJRNBCRSA-N. The full InChI is InChI=1S/C46H77N7O11S.C46H75N5O12S.C8H11Br2N3O2.C6H11BrO2/c1-13-29(6)42(52(10)46(59)34(27(2)3)24-37(54)41(28(4)5)51(8)9)38(62-11)25-40(56)53-22-14-15-36(53)43(63-12)30(7)44(57)48-35(45(58)50-65(60,61)33-20-21-33)23-31-16-18-32(19-17-31)64-26-39(55)49-47;1-13-29(6)42(50(10)46(58)34(27(2)3)24-37(52)41(28(4)5)49(8)9)38(61-11)25-39(53)51-22-14-15-36(51)43(62-12)30(7)44(56)47-35(45(57)48-64(59,60)33-20-21-33)23-31-16-18-32(19-17-31)63-26-40(54)55;9-4-6-7(5-10)13(12-11-6)3-1-2-8(14)15;1-6(2,3)9-5(8)4-7/h16-19,27-30,33-36,38,41-43H,13-15,20-26,47H2,1-12H3,(H,48,57)(H,49,55)(H,50,58);16-19,27-30,33-36,38,41-43H,13-15,20-26H2,1-12H3,(H,47,56)(H,48,57)(H,54,55);1-5H2,(H,14,15);4H2,1-3H3/t2*29-,30+,34-,35-,36-,38+,41-,42-,43+;;/m00../s1.

What are the key properties of 4-[4,5-bis(bromomethyl)triazol-1-yl]butanoic acid;tert-butyl 2-bromoacetate;2-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]acetic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-3-[4-(2-hydrazinyl-2-oxoethoxy)phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

4-[4,5-bis(bromomethyl)triazol-1-yl]butanoic acid;tert-butyl 2-bromoacetate;2-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]acetic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-3-[4-(2-hydrazinyl-2-oxoethoxy)phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 2394.48 g/mol, XLogP of 9.61, 61 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,5-bis(bromomethyl)triazol-1-yl]butanoic acid;tert-butyl 2-bromoacetate;2-[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenoxy]acetic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(cyclopropylsulfonylamino)-3-[4-(2-hydrazinyl-2-oxoethoxy)phenyl]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 159839097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).