(2R,5S)-N-[(4S)-1-amino-1,5-dioxoheptan-4-yl]-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanediamide

C52H96N16O9 — CID 58537351

About (2R,5S)-N-[(4S)-1-amino-1,5-dioxoheptan-4-yl]-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanediamide

(2R,5S)-N-[(4S)-1-amino-1,5-dioxoheptan-4-yl]-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanediamide (PubChem CID 58537351) has the molecular formula C52H96N16O9 and a molecular weight of 1089.44 g/mol. Its IUPAC name is (2R,5S)-N-[(4S)-1-amino-1,5-dioxoheptan-4-yl]-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanediamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[(4S)-1-amino-1,5-dioxoheptan-4-yl]-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanediamide
• PubChem CID: 58537351
• Molecular Formula: C52H96N16O9
• Molecular Weight: 1089.44 g/mol
• Exact Mass: 1088.75
• IUPAC Name: (2R,5S)-N-[(4S)-1-amino-1,5-dioxoheptan-4-yl]-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanediamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)CC(CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)CC
• InChI: InChI=1S/C52H96N16O9/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-25-45(73)64-38(22-18-31-62-51(57)58)47(75)67-39(23-19-32-63-52(59)60)49(77)68-33-20-24-40(68)48(76)66-37(27-29-44(54)72)42(70)34-35(21-17-30-61-50(55)56)46(74)65-36(41(69)4-2)26-28-43(53)71/h35-40H,3-34H2,1-2H3,(H2,53,71)(H2,54,72)(H,64,73)(H,65,74)(H,66,76)(H,67,75)(H4,55,56,61)(H4,57,58,62)(H4,59,60,63)/t35?,36-,37-,38-,39-,40-/m0/s1
• InChIKey: LKBYLKVDXMJRIA-NAOKUUACSA-N
• XLogP: 0.64
• TPSA: 450.23 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.44
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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 (2R,5S)-N-[(4S)-1-amino-1,5-dioxoheptan-4-yl]-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanediamide?

The IUPAC name of (2R,5S)-N-[(4S)-1-amino-1,5-dioxoheptan-4-yl]-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanediamide (CID 58537351) is (2R,5S)-N-[(4S)-1-amino-1,5-dioxoheptan-4-yl]-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanediamide.

What is the SMILES notation for (2R,5S)-N-[(4S)-1-amino-1,5-dioxoheptan-4-yl]-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanediamide?

The canonical SMILES for (2R,5S)-N-[(4S)-1-amino-1,5-dioxoheptan-4-yl]-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanediamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)CC(CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)CC.

What is the InChIKey of (2R,5S)-N-[(4S)-1-amino-1,5-dioxoheptan-4-yl]-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanediamide?

The InChIKey is LKBYLKVDXMJRIA-NAOKUUACSA-N. The full InChI is InChI=1S/C52H96N16O9/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-25-45(73)64-38(22-18-31-62-51(57)58)47(75)67-39(23-19-32-63-52(59)60)49(77)68-33-20-24-40(68)48(76)66-37(27-29-44(54)72)42(70)34-35(21-17-30-61-50(55)56)46(74)65-36(41(69)4-2)26-28-43(53)71/h35-40H,3-34H2,1-2H3,(H2,53,71)(H2,54,72)(H,64,73)(H,65,74)(H,66,76)(H,67,75)(H4,55,56,61)(H4,57,58,62)(H4,59,60,63)/t35?,36-,37-,38-,39-,40-/m0/s1.

What are the key properties of (2R,5S)-N-[(4S)-1-amino-1,5-dioxoheptan-4-yl]-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanediamide?

(2R,5S)-N-[(4S)-1-amino-1,5-dioxoheptan-4-yl]-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanediamide has a molecular weight of 1089.44 g/mol, XLogP of 0.64, 45 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[(4S)-1-amino-1,5-dioxoheptan-4-yl]-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanediamide is sourced from PubChem (CID 58537351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).