(2S,9S)-2,9-bis[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,8-bis[2-(diaminomethylideneamino)ethyl]decanediamide

C40H84N26O6 — CID 71445374

About (2S,9S)-2,9-bis[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,8-bis[2-(diaminomethylideneamino)ethyl]decanediamide

(2S,9S)-2,9-bis[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,8-bis[2-(diaminomethylideneamino)ethyl]decanediamide (PubChem CID 71445374) has the molecular formula C40H84N26O6 and a molecular weight of 1025.29 g/mol. Its IUPAC name is (2S,9S)-2,9-bis[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,8-bis[2-(diaminomethylideneamino)ethyl]decanediamide.

Molecular Properties

• Compound Name: (2S,9S)-2,9-bis[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,8-bis[2-(diaminomethylideneamino)ethyl]decanediamide
• PubChem CID: 71445374
• Molecular Formula: C40H84N26O6
• Molecular Weight: 1025.29 g/mol
• Exact Mass: 1024.71
• IUPAC Name: (2S,9S)-2,9-bis[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,8-bis[2-(diaminomethylideneamino)ethyl]decanediamide
• SMILES: NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(CCCCC(CCN=C(N)N)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O)CCN=C(N)N
• InChI: InChI=1S/C40H84N26O6/c41-23(9-3-15-57-35(45)46)31(69)63-25(11-5-17-59-37(49)50)33(71)65-27(29(43)67)21(13-19-61-39(53)54)7-1-2-8-22(14-20-62-40(55)56)28(30(44)68)66-34(72)26(12-6-18-60-38(51)52)64-32(70)24(42)10-4-16-58-36(47)48/h21-28H,1-20,41-42H2,(H2,43,67)(H2,44,68)(H,63,69)(H,64,70)(H,65,71)(H,66,72)(H4,45,46,57)(H4,47,48,58)(H4,49,50,59)(H4,51,52,60)(H4,53,54,61)(H4,55,56,62)/t21?,22?,23-,24-,25-,26-,27-,28-/m0/s1
• InChIKey: CUDOOYCFCNLXHU-SQTIJRGJSA-N
• XLogP: -9.11
• TPSA: 641.02 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.29
LogP ≤ 5	-9.11
H-Bond Donors ≤ 5	20
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'}

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-2,9-bis[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,8-bis[2-(diaminomethylideneamino)ethyl]decanediamide?

The IUPAC name of (2S,9S)-2,9-bis[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,8-bis[2-(diaminomethylideneamino)ethyl]decanediamide (CID 71445374) is (2S,9S)-2,9-bis[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,8-bis[2-(diaminomethylideneamino)ethyl]decanediamide.

What is the SMILES notation for (2S,9S)-2,9-bis[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,8-bis[2-(diaminomethylideneamino)ethyl]decanediamide?

The canonical SMILES for (2S,9S)-2,9-bis[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,8-bis[2-(diaminomethylideneamino)ethyl]decanediamide is NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(CCCCC(CCN=C(N)N)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O)CCN=C(N)N.

What is the InChIKey of (2S,9S)-2,9-bis[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,8-bis[2-(diaminomethylideneamino)ethyl]decanediamide?

The InChIKey is CUDOOYCFCNLXHU-SQTIJRGJSA-N. The full InChI is InChI=1S/C40H84N26O6/c41-23(9-3-15-57-35(45)46)31(69)63-25(11-5-17-59-37(49)50)33(71)65-27(29(43)67)21(13-19-61-39(53)54)7-1-2-8-22(14-20-62-40(55)56)28(30(44)68)66-34(72)26(12-6-18-60-38(51)52)64-32(70)24(42)10-4-16-58-36(47)48/h21-28H,1-20,41-42H2,(H2,43,67)(H2,44,68)(H,63,69)(H,64,70)(H,65,71)(H,66,72)(H4,45,46,57)(H4,47,48,58)(H4,49,50,59)(H4,51,52,60)(H4,53,54,61)(H4,55,56,62)/t21?,22?,23-,24-,25-,26-,27-,28-/m0/s1.

What are the key properties of (2S,9S)-2,9-bis[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,8-bis[2-(diaminomethylideneamino)ethyl]decanediamide?

(2S,9S)-2,9-bis[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,8-bis[2-(diaminomethylideneamino)ethyl]decanediamide has a molecular weight of 1025.29 g/mol, XLogP of -9.11, 39 rotatable bonds, 20 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,9S)-2,9-bis[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3,8-bis[2-(diaminomethylideneamino)ethyl]decanediamide is sourced from PubChem (CID 71445374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).