(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide

C45H76N22O9 — CID 59122924

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide (PubChem CID 59122924) has the molecular formula C45H76N22O9 and a molecular weight of 1069.25 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide
• PubChem CID: 59122924
• Molecular Formula: C45H76N22O9
• Molecular Weight: 1069.25 g/mol
• Exact Mass: 1068.62
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide
• SMILES: NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCOc1ccc(/C=C2\CC(=O)NC2=O)cc1
• InChI: InChI=1S/C45H76N22O9/c46-35(70)28(7-1-17-57-41(47)48)63-38(73)30(9-3-19-59-43(51)52)65-40(75)32(11-5-21-61-45(55)56)66-39(74)31(10-4-20-60-44(53)54)64-37(72)29(8-2-18-58-42(49)50)62-33(68)12-6-22-76-27-15-13-25(14-16-27)23-26-24-34(69)67-36(26)71/h13-16,23,28-32H,1-12,17-22,24H2,(H2,46,70)(H,62,68)(H,63,73)(H,64,72)(H,65,75)(H,66,74)(H4,47,48,57)(H4,49,50,58)(H4,51,52,59)(H4,53,54,60)(H4,55,56,61)(H,67,69,71)/b26-23+/t28-,29-,30-,31-,32-/m0/s1
• InChIKey: WUJZMRMVAZCSIN-QASXXWAASA-N
• XLogP: -6.55
• TPSA: 565.99 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.25
LogP ≤ 5	-6.55
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	14

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide (CID 59122924) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide is NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCOc1ccc(/C=C2\CC(=O)NC2=O)cc1.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide?

The InChIKey is WUJZMRMVAZCSIN-QASXXWAASA-N. The full InChI is InChI=1S/C45H76N22O9/c46-35(70)28(7-1-17-57-41(47)48)63-38(73)30(9-3-19-59-43(51)52)65-40(75)32(11-5-21-61-45(55)56)66-39(74)31(10-4-20-60-44(53)54)64-37(72)29(8-2-18-58-42(49)50)62-33(68)12-6-22-76-27-15-13-25(14-16-27)23-26-24-34(69)67-36(26)71/h13-16,23,28-32H,1-12,17-22,24H2,(H2,46,70)(H,62,68)(H,63,73)(H,64,72)(H,65,75)(H,66,74)(H4,47,48,57)(H4,49,50,58)(H4,51,52,59)(H4,53,54,60)(H4,55,56,61)(H,67,69,71)/b26-23+/t28-,29-,30-,31-,32-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide?

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide has a molecular weight of 1069.25 g/mol, XLogP of -6.55, 36 rotatable bonds, 17 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[4-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]butanoylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide is sourced from PubChem (CID 59122924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).