4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[[2-[[1-(chloromethyl)-3-[5-[(dimethylamino)methoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid

C60H76ClN9O14 — CID 11963227

About 4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[[2-[[1-(chloromethyl)-3-[5-[(dimethylamino)methoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid

4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[[2-[[1-(chloromethyl)-3-[5-[(dimethylamino)methoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid (PubChem CID 11963227) has the molecular formula C60H76ClN9O14 and a molecular weight of 1182.77 g/mol. Its IUPAC name is 4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[[2-[[1-(chloromethyl)-3-[5-[(dimethylamino)methoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[[2-[[1-(chloromethyl)-3-[5-[(dimethylamino)methoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid
• PubChem CID: 11963227
• Molecular Formula: C60H76ClN9O14
• Molecular Weight: 1182.77 g/mol
• Exact Mass: 1181.52
• IUPAC Name: 4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[[2-[[1-(chloromethyl)-3-[5-[(dimethylamino)methoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CCNC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4ccccc24)C(CCl)CN3C(=O)c2cc3cc(OCN(C)C)ccc3o2)cc1
• InChI: InChI=1S/C60H76ClN9O14/c1-35(2)26-45(65-52(72)22-23-62-51(71)20-21-53(73)74)56(76)63-37(5)55(75)66-46(27-36(3)4)57(77)64-41-16-14-38(15-17-41)33-81-59(79)68(8)24-25-69(9)60(80)84-49-30-47-54(44-13-11-10-12-43(44)49)40(31-61)32-70(47)58(78)50-29-39-28-42(82-34-67(6)7)18-19-48(39)83-50/h10-19,28-30,35-37,40,45-46H,20-27,31-34H2,1-9H3,(H,62,71)(H,63,76)(H,64,77)(H,65,72)(H,66,75)(H,73,74)/t37-,40?,45-,46-/m0/s1
• InChIKey: UIYYGEJEGXFKSV-WHSQVSCCSA-N
• XLogP: 7.04
• TPSA: 287.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1182.77
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[[2-[[1-(chloromethyl)-3-[5-[(dimethylamino)methoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[[2-[[1-(chloromethyl)-3-[5-[(dimethylamino)methoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid (CID 11963227) is 4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[[2-[[1-(chloromethyl)-3-[5-[(dimethylamino)methoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[[2-[[1-(chloromethyl)-3-[5-[(dimethylamino)methoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[[2-[[1-(chloromethyl)-3-[5-[(dimethylamino)methoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)CCNC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4ccccc24)C(CCl)CN3C(=O)c2cc3cc(OCN(C)C)ccc3o2)cc1.

What is the InChIKey of 4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[[2-[[1-(chloromethyl)-3-[5-[(dimethylamino)methoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid?

The InChIKey is UIYYGEJEGXFKSV-WHSQVSCCSA-N. The full InChI is InChI=1S/C60H76ClN9O14/c1-35(2)26-45(65-52(72)22-23-62-51(71)20-21-53(73)74)56(76)63-37(5)55(75)66-46(27-36(3)4)57(77)64-41-16-14-38(15-17-41)33-81-59(79)68(8)24-25-69(9)60(80)84-49-30-47-54(44-13-11-10-12-43(44)49)40(31-61)32-70(47)58(78)50-29-39-28-42(82-34-67(6)7)18-19-48(39)83-50/h10-19,28-30,35-37,40,45-46H,20-27,31-34H2,1-9H3,(H,62,71)(H,63,76)(H,64,77)(H,65,72)(H,66,75)(H,73,74)/t37-,40?,45-,46-/m0/s1.

What are the key properties of 4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[[2-[[1-(chloromethyl)-3-[5-[(dimethylamino)methoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid?

4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[[2-[[1-(chloromethyl)-3-[5-[(dimethylamino)methoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid has a molecular weight of 1182.77 g/mol, XLogP of 7.04, 28 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[[2-[[1-(chloromethyl)-3-[5-[(dimethylamino)methoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11963227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).