3,4-diamino-N-[2-[2-[2-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide

C68H107N11O15 — CID 118018611

About 3,4-diamino-N-[2-[2-[2-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide

3,4-diamino-N-[2-[2-[2-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 118018611) has the molecular formula C68H107N11O15 and a molecular weight of 1318.67 g/mol. Its IUPAC name is 3,4-diamino-N-[2-[2-[2-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-diamino-N-[2-[2-[2-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 118018611
• Molecular Formula: C68H107N11O15
• Molecular Weight: 1318.67 g/mol
• Exact Mass: 1317.79
• IUPAC Name: 3,4-diamino-N-[2-[2-[2-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)NOCc1ccc(NC(=O)C(C)NC(=O)CCOCCOCCOCCOCCNC(=O)c2ccc(N)c(N)c2)cc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C68H107N11O15/c1-14-45(6)61(78(11)68(87)59(43(2)3)75-67(86)60(44(4)5)77(9)10)56(88-12)41-58(81)79-30-18-21-55(79)62(89-13)46(7)63(82)74-54(39-48-19-16-15-17-20-48)66(85)76-94-42-49-22-25-51(26-23-49)73-64(83)47(8)72-57(80)28-31-90-33-35-92-37-38-93-36-34-91-32-29-71-65(84)50-24-27-52(69)53(70)40-50/h15-17,19-20,22-27,40,43-47,54-56,59-62H,14,18,21,28-39,41-42,69-70H2,1-13H3,(H,71,84)(H,72,80)(H,73,83)(H,74,82)(H,75,86)(H,76,85)
• InChIKey: LNRIJCVSKJFIQE-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 335.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 43
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.67
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-N-[2-[2-[2-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of 3,4-diamino-N-[2-[2-[2-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide (CID 118018611) is 3,4-diamino-N-[2-[2-[2-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for 3,4-diamino-N-[2-[2-[2-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for 3,4-diamino-N-[2-[2-[2-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)NOCc1ccc(NC(=O)C(C)NC(=O)CCOCCOCCOCCOCCNC(=O)c2ccc(N)c(N)c2)cc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of 3,4-diamino-N-[2-[2-[2-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is LNRIJCVSKJFIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H107N11O15/c1-14-45(6)61(78(11)68(87)59(43(2)3)75-67(86)60(44(4)5)77(9)10)56(88-12)41-58(81)79-30-18-21-55(79)62(89-13)46(7)63(82)74-54(39-48-19-16-15-17-20-48)66(85)76-94-42-49-22-25-51(26-23-49)73-64(83)47(8)72-57(80)28-31-90-33-35-92-37-38-93-36-34-91-32-29-71-65(84)50-24-27-52(69)53(70)40-50/h15-17,19-20,22-27,40,43-47,54-56,59-62H,14,18,21,28-39,41-42,69-70H2,1-13H3,(H,71,84)(H,72,80)(H,73,83)(H,74,82)(H,75,86)(H,76,85).

What are the key properties of 3,4-diamino-N-[2-[2-[2-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

3,4-diamino-N-[2-[2-[2-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 1318.67 g/mol, XLogP of 4.10, 43 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-diamino-N-[2-[2-[2-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 118018611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).