(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide

C44H86N26O10 — CID 88953814

About (2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide

(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide (PubChem CID 88953814) has the molecular formula C44H86N26O10 and a molecular weight of 1139.34 g/mol. Its IUPAC name is (2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
• PubChem CID: 88953814
• Molecular Formula: C44H86N26O10
• Molecular Weight: 1139.34 g/mol
• Exact Mass: 1138.70
• IUPAC Name: (2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
• SMILES: CN[C@@H](CO)C(=O)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(C)=O
• InChI: InChI=1S/C44H86N26O10/c1-23(72)64-21-31(73)65-25(10-4-16-59-40(47)48)34(76)67-27(12-6-18-61-42(51)52)36(78)69-29(14-8-20-63-44(55)56)38(80)70-28(13-7-19-62-43(53)54)37(79)68-26(11-5-17-60-41(49)50)35(77)66-24(9-3-15-58-39(45)46)32(74)33(75)30(22-71)57-2/h24-30,57,71H,3-22H2,1-2H3,(H,64,72)(H,65,73)(H,66,77)(H,67,76)(H,68,79)(H,69,78)(H,70,80)(H4,45,46,58)(H4,47,48,59)(H4,49,50,60)(H4,51,52,61)(H4,53,54,62)(H4,55,56,63)/t24-,25-,26-,27?,28?,29-,30-/m0/s1
• InChIKey: AWUKMBDMQPIKGA-GSYOPPJBSA-N
• XLogP: -10.93
• TPSA: 656.50 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.34
LogP ≤ 5	-10.93
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 (2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide (CID 88953814) is (2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide is CN[C@@H](CO)C(=O)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(C)=O.

What is the InChIKey of (2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?

The InChIKey is AWUKMBDMQPIKGA-GSYOPPJBSA-N. The full InChI is InChI=1S/C44H86N26O10/c1-23(72)64-21-31(73)65-25(10-4-16-59-40(47)48)34(76)67-27(12-6-18-61-42(51)52)36(78)69-29(14-8-20-63-44(55)56)38(80)70-28(13-7-19-62-43(53)54)37(79)68-26(11-5-17-60-41(49)50)35(77)66-24(9-3-15-58-39(45)46)32(74)33(75)30(22-71)57-2/h24-30,57,71H,3-22H2,1-2H3,(H,64,72)(H,65,73)(H,66,77)(H,67,76)(H,68,79)(H,69,78)(H,70,80)(H4,45,46,58)(H4,47,48,59)(H4,49,50,60)(H4,51,52,61)(H4,53,54,62)(H4,55,56,63)/t24-,25-,26-,27?,28?,29-,30-/m0/s1.

What are the key properties of (2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?

(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide has a molecular weight of 1139.34 g/mol, XLogP of -10.93, 42 rotatable bonds, 21 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 88953814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).