1-[2-[2-[[2-[2-[[2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]-N-[2-[[1-[[1-(2H-azirin-1-ium-1-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide

C50H78N15O15+ — CID 90926264

About 1-[2-[2-[[2-[2-[[2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]-N-[2-[[1-[[1-(2H-azirin-1-ium-1-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide

1-[2-[2-[[2-[2-[[2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]-N-[2-[[1-[[1-(2H-azirin-1-ium-1-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 90926264) has the molecular formula C50H78N15O15+ and a molecular weight of 1129.26 g/mol. Its IUPAC name is 1-[2-[2-[[2-[2-[[2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]-N-[2-[[1-[[1-(2H-azirin-1-ium-1-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[[2-[2-[[2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]-N-[2-[[1-[[1-(2H-azirin-1-ium-1-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
• PubChem CID: 90926264
• Molecular Formula: C50H78N15O15+
• Molecular Weight: 1129.26 g/mol
• Exact Mass: 1128.58
• IUPAC Name: 1-[2-[2-[[2-[2-[[2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]-N-[2-[[1-[[1-(2H-azirin-1-ium-1-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[N+]1=CC1
• InChI: InChI=1S/C50H77N15O15/c1-25(2)20-34(59-30(7)68)44(75)56-26(3)40(71)61-33(10-8-16-53-50(51)52)43(74)55-27(4)41(72)62-36(23-66)46(77)57-28(5)42(73)63-37(24-67)49(80)65-17-9-11-38(65)47(78)54-22-39(70)60-35(21-31-12-14-32(69)15-13-31)45(76)58-29(6)48(79)64-18-19-64/h12-15,18,25-29,33-38,66-67H,8-11,16-17,19-24H2,1-7H3,(H14-,51,52,53,54,55,56,57,58,59,60,61,62,63,68,69,70,71,72,73,74,75,76,77,78)/p+1
• InChIKey: LSAYNHWULXNOTQ-UHFFFAOYSA-O
• XLogP: -6.79
• TPSA: 456.48 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.26
LogP ≤ 5	-6.79
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[2-[2-[[2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]-N-[2-[[1-[[1-(2H-azirin-1-ium-1-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[2-[[2-[2-[[2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]-N-[2-[[1-[[1-(2H-azirin-1-ium-1-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide (CID 90926264) is 1-[2-[2-[[2-[2-[[2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]-N-[2-[[1-[[1-(2H-azirin-1-ium-1-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[2-[[2-[2-[[2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]-N-[2-[[1-[[1-(2H-azirin-1-ium-1-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[2-[[2-[2-[[2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]-N-[2-[[1-[[1-(2H-azirin-1-ium-1-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide is CC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)[N+]1=CC1.

What is the InChIKey of 1-[2-[2-[[2-[2-[[2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]-N-[2-[[1-[[1-(2H-azirin-1-ium-1-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The InChIKey is LSAYNHWULXNOTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H77N15O15/c1-25(2)20-34(59-30(7)68)44(75)56-26(3)40(71)61-33(10-8-16-53-50(51)52)43(74)55-27(4)41(72)62-36(23-66)46(77)57-28(5)42(73)63-37(24-67)49(80)65-17-9-11-38(65)47(78)54-22-39(70)60-35(21-31-12-14-32(69)15-13-31)45(76)58-29(6)48(79)64-18-19-64/h12-15,18,25-29,33-38,66-67H,8-11,16-17,19-24H2,1-7H3,(H14-,51,52,53,54,55,56,57,58,59,60,61,62,63,68,69,70,71,72,73,74,75,76,77,78)/p+1.

What are the key properties of 1-[2-[2-[[2-[2-[[2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]-N-[2-[[1-[[1-(2H-azirin-1-ium-1-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

1-[2-[2-[[2-[2-[[2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]-N-[2-[[1-[[1-(2H-azirin-1-ium-1-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 1129.26 g/mol, XLogP of -6.79, 31 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[2-[2-[[2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]-N-[2-[[1-[[1-(2H-azirin-1-ium-1-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90926264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).