2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[[2-[[5-amino-2-[[1-[2-[[1-[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

C59H100N20O19 — CID 22639883

About 2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[[2-[[5-amino-2-[[1-[2-[[1-[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[[2-[[5-amino-2-[[1-[2-[[1-[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 22639883) has the molecular formula C59H100N20O19 and a molecular weight of 1393.57 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[[2-[[5-amino-2-[[1-[2-[[1-[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[[2-[[5-amino-2-[[1-[2-[[1-[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 22639883
• Molecular Formula: C59H100N20O19
• Molecular Weight: 1393.57 g/mol
• Exact Mass: 1392.75
• IUPAC Name: 2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[[2-[[5-amino-2-[[1-[2-[[1-[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
• SMILES: CCC(C)C(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)CNC(=O)C1CCCN1C(=O)C(NC(=O)CN)C(C)O)C(=O)NC(C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C59H100N20O19/c1-9-30(6)47(76-43(86)26-68-51(90)34(16-18-38(61)81)73-54(93)37-15-11-21-78(37)44(87)27-69-53(92)36-14-12-22-79(36)57(96)48(32(8)80)74-40(83)23-60)56(95)70-31(7)49(88)66-24-41(84)71-35(17-19-39(62)82)52(91)72-33(13-10-20-65-59(63)64)50(89)67-25-42(85)75-45(28(2)3)55(94)77-46(29(4)5)58(97)98/h28-37,45-48,80H,9-27,60H2,1-8H3,(H2,61,81)(H2,62,82)(H,66,88)(H,67,89)(H,68,90)(H,69,92)(H,70,95)(H,71,84)(H,72,91)(H,73,93)(H,74,83)(H,75,85)(H,76,86)(H,77,94)(H,97,98)(H4,63,64,65)
• InChIKey: NSBMKIFBUPCNBV-UHFFFAOYSA-N
• XLogP: -9.30
• TPSA: 623.95 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 20
• Rotatable Bonds: 42
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.57
LogP ≤ 5	-9.30
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[[2-[[5-amino-2-[[1-[2-[[1-[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[[2-[[5-amino-2-[[1-[2-[[1-[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 22639883) is 2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[[2-[[5-amino-2-[[1-[2-[[1-[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[[2-[[5-amino-2-[[1-[2-[[1-[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[[2-[[5-amino-2-[[1-[2-[[1-[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is CCC(C)C(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)CNC(=O)C1CCCN1C(=O)C(NC(=O)CN)C(C)O)C(=O)NC(C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C.

What is the InChIKey of 2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[[2-[[5-amino-2-[[1-[2-[[1-[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?

The InChIKey is NSBMKIFBUPCNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H100N20O19/c1-9-30(6)47(76-43(86)26-68-51(90)34(16-18-38(61)81)73-54(93)37-15-11-21-78(37)44(87)27-69-53(92)36-14-12-22-79(36)57(96)48(32(8)80)74-40(83)23-60)56(95)70-31(7)49(88)66-24-41(84)71-35(17-19-39(62)82)52(91)72-33(13-10-20-65-59(63)64)50(89)67-25-42(85)75-45(28(2)3)55(94)77-46(29(4)5)58(97)98/h28-37,45-48,80H,9-27,60H2,1-8H3,(H2,61,81)(H2,62,82)(H,66,88)(H,67,89)(H,68,90)(H,69,92)(H,70,95)(H,71,84)(H,72,91)(H,73,93)(H,74,83)(H,75,85)(H,76,86)(H,77,94)(H,97,98)(H4,63,64,65).

What are the key properties of 2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[[2-[[5-amino-2-[[1-[2-[[1-[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?

2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[[2-[[5-amino-2-[[1-[2-[[1-[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 1393.57 g/mol, XLogP of -9.30, 42 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[[2-[[2-[[5-amino-2-[[1-[2-[[1-[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 22639883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).