[2-[[2-[[2-[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-phosphonooxybutanoyl]-[1-[2-[[2-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium

C60H93N17O22P+ — CID 91231816

About [2-[[2-[[2-[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-phosphonooxybutanoyl]-[1-[2-[[2-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium

[2-[[2-[[2-[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-phosphonooxybutanoyl]-[1-[2-[[2-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium (PubChem CID 91231816) has the molecular formula C60H93N17O22P+ and a molecular weight of 1435.47 g/mol. Its IUPAC name is [2-[[2-[[2-[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-phosphonooxybutanoyl]-[1-[2-[[2-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium.

Molecular Properties

• Compound Name: [2-[[2-[[2-[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-phosphonooxybutanoyl]-[1-[2-[[2-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium
• PubChem CID: 91231816
• Molecular Formula: C60H93N17O22P+
• Molecular Weight: 1435.47 g/mol
• Exact Mass: 1434.64
• IUPAC Name: [2-[[2-[[2-[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-phosphonooxybutanoyl]-[1-[2-[[2-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium
• SMILES: CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(C(=O)[N+](C)(C)C(CO)C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(N)=O)C(C)OP(=O)(O)O
• InChI: InChI=1S/C60H92N17O22P/c1-30(2)22-39(69-33(5)80)54(90)73-41(24-35-14-18-37(82)19-15-35)56(92)71-38(10-8-20-65-60(63)64)53(89)68-31(3)51(87)72-42(25-46(61)83)52(88)66-27-48(85)75-49(32(4)99-100(96,97)98)59(95)77(6,7)45(29-79)58(94)76-21-9-11-44(76)57(93)67-26-47(84)70-40(23-34-12-16-36(81)17-13-34)55(91)74-43(28-78)50(62)86/h12-19,30-32,38-45,49,78-79H,8-11,20-29H2,1-7H3,(H21-,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,80,81,82,83,84,85,86,87,88,89,90,91,92,93,96,97,98)/p+1
• InChIKey: MEOSZMCAEFLMSN-UHFFFAOYSA-O
• XLogP: -8.06
• TPSA: 626.64 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.47
LogP ≤ 5	-8.06
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[2-[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-phosphonooxybutanoyl]-[1-[2-[[2-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium?

The IUPAC name of [2-[[2-[[2-[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-phosphonooxybutanoyl]-[1-[2-[[2-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium (CID 91231816) is [2-[[2-[[2-[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-phosphonooxybutanoyl]-[1-[2-[[2-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium.

What is the SMILES notation for [2-[[2-[[2-[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-phosphonooxybutanoyl]-[1-[2-[[2-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium?

The canonical SMILES for [2-[[2-[[2-[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-phosphonooxybutanoyl]-[1-[2-[[2-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium is CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(C(=O)[N+](C)(C)C(CO)C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(N)=O)C(C)OP(=O)(O)O.

What is the InChIKey of [2-[[2-[[2-[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-phosphonooxybutanoyl]-[1-[2-[[2-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium?

The InChIKey is MEOSZMCAEFLMSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H92N17O22P/c1-30(2)22-39(69-33(5)80)54(90)73-41(24-35-14-18-37(82)19-15-35)56(92)71-38(10-8-20-65-60(63)64)53(89)68-31(3)51(87)72-42(25-46(61)83)52(88)66-27-48(85)75-49(32(4)99-100(96,97)98)59(95)77(6,7)45(29-79)58(94)76-21-9-11-44(76)57(93)67-26-47(84)70-40(23-34-12-16-36(81)17-13-34)55(91)74-43(28-78)50(62)86/h12-19,30-32,38-45,49,78-79H,8-11,20-29H2,1-7H3,(H21-,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,80,81,82,83,84,85,86,87,88,89,90,91,92,93,96,97,98)/p+1.

What are the key properties of [2-[[2-[[2-[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-phosphonooxybutanoyl]-[1-[2-[[2-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium?

[2-[[2-[[2-[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-phosphonooxybutanoyl]-[1-[2-[[2-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium has a molecular weight of 1435.47 g/mol, XLogP of -8.06, 40 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[[2-[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-3-phosphonooxybutanoyl]-[1-[2-[[2-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium is sourced from PubChem (CID 91231816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).