5-[[1-[[4-amino-1-[[1-[[2-[[1-[[1-[(1-amino-3-carboxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-5-oxopentanoic acid

C53H95N17O17 — CID 91533051

About 5-[[1-[[4-amino-1-[[1-[[2-[[1-[[1-[(1-amino-3-carboxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-5-oxopentanoic acid

5-[[1-[[4-amino-1-[[1-[[2-[[1-[[1-[(1-amino-3-carboxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 91533051) has the molecular formula C53H95N17O17 and a molecular weight of 1242.44 g/mol. Its IUPAC name is 5-[[1-[[4-amino-1-[[1-[[2-[[1-[[1-[(1-amino-3-carboxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[[4-amino-1-[[1-[[2-[[1-[[1-[(1-amino-3-carboxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 91533051
• Molecular Formula: C53H95N17O17
• Molecular Weight: 1242.44 g/mol
• Exact Mass: 1241.71
• IUPAC Name: 5-[[1-[[4-amino-1-[[1-[[2-[[1-[[1-[(1-amino-3-carboxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(N)=O)C(C)O
• InChI: InChI=1S/C53H95N17O17/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-39(74)64-32(19-17-24-60-52(56)57)46(82)66-34(22-23-41(76)77)48(84)70-43(31(3)72)51(87)68-36(26-38(54)73)49(85)63-30(2)45(81)62-28-40(75)65-33(20-18-25-61-53(58)59)47(83)69-37(29-71)50(86)67-35(44(55)80)27-42(78)79/h30-37,43,71-72H,4-29H2,1-3H3,(H2,54,73)(H2,55,80)(H,62,81)(H,63,85)(H,64,74)(H,65,75)(H,66,82)(H,67,86)(H,68,87)(H,69,83)(H,70,84)(H,76,77)(H,78,79)(H4,56,57,60)(H4,58,59,61)
• InChIKey: DSDPGSHOPCTZMQ-UHFFFAOYSA-N
• XLogP: -5.34
• TPSA: 591.94 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 17
• Rotatable Bonds: 49
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.44
LogP ≤ 5	-5.34
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	17

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 5-[[1-[[4-amino-1-[[1-[[2-[[1-[[1-[(1-amino-3-carboxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[[4-amino-1-[[1-[[2-[[1-[[1-[(1-amino-3-carboxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-5-oxopentanoic acid (CID 91533051) is 5-[[1-[[4-amino-1-[[1-[[2-[[1-[[1-[(1-amino-3-carboxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[[4-amino-1-[[1-[[2-[[1-[[1-[(1-amino-3-carboxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[[4-amino-1-[[1-[[2-[[1-[[1-[(1-amino-3-carboxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(N)=O)C(C)O.

What is the InChIKey of 5-[[1-[[4-amino-1-[[1-[[2-[[1-[[1-[(1-amino-3-carboxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is DSDPGSHOPCTZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H95N17O17/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-39(74)64-32(19-17-24-60-52(56)57)46(82)66-34(22-23-41(76)77)48(84)70-43(31(3)72)51(87)68-36(26-38(54)73)49(85)63-30(2)45(81)62-28-40(75)65-33(20-18-25-61-53(58)59)47(83)69-37(29-71)50(86)67-35(44(55)80)27-42(78)79/h30-37,43,71-72H,4-29H2,1-3H3,(H2,54,73)(H2,55,80)(H,62,81)(H,63,85)(H,64,74)(H,65,75)(H,66,82)(H,67,86)(H,68,87)(H,69,83)(H,70,84)(H,76,77)(H,78,79)(H4,56,57,60)(H4,58,59,61).

What are the key properties of 5-[[1-[[4-amino-1-[[1-[[2-[[1-[[1-[(1-amino-3-carboxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-5-oxopentanoic acid?

5-[[1-[[4-amino-1-[[1-[[2-[[1-[[1-[(1-amino-3-carboxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1242.44 g/mol, XLogP of -5.34, 49 rotatable bonds, 19 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[4-amino-1-[[1-[[2-[[1-[[1-[(1-amino-3-carboxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 91533051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).