(2S)-2-amino-N-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-N'-[3-[2-[2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carbonyl)amino]propoxy]ethoxy]ethoxy]propyl]pentanediamide

C45H58N8O13 — CID 71570017

About (2S)-2-amino-N-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-N'-[3-[2-[2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carbonyl)amino]propoxy]ethoxy]ethoxy]propyl]pentanediamide

(2S)-2-amino-N-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-N'-[3-[2-[2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carbonyl)amino]propoxy]ethoxy]ethoxy]propyl]pentanediamide (PubChem CID 71570017) has the molecular formula C45H58N8O13 and a molecular weight of 919.00 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-N'-[3-[2-[2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carbonyl)amino]propoxy]ethoxy]ethoxy]propyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-N'-[3-[2-[2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carbonyl)amino]propoxy]ethoxy]ethoxy]propyl]pentanediamide
• PubChem CID: 71570017
• Molecular Formula: C45H58N8O13
• Molecular Weight: 919.00 g/mol
• Exact Mass: 918.41
• IUPAC Name: (2S)-2-amino-N-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-N'-[3-[2-[2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carbonyl)amino]propoxy]ethoxy]ethoxy]propyl]pentanediamide
• SMILES: CC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](N)CCC(=O)NCCCOCCOCCOCCCNC(=O)c1cccc2c1C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
• InChI: InChI=1S/C45H58N8O13/c1-27(54)35(8-3-15-51-44(47)48)53-39(58)26-52-42(60)34(46)13-14-38(57)49-16-4-18-62-20-22-64-23-21-63-19-5-17-50-41(59)30-6-2-7-31-40(30)45(66-43(31)61)32-11-9-28(55)24-36(32)65-37-25-29(56)10-12-33(37)45/h2,6-7,9-12,24-25,34-35,55-56H,3-5,8,13-23,26,46H2,1H3,(H,49,57)(H,50,59)(H,52,60)(H,53,58)(H4,47,48,51)/t34-,35-/m0/s1
• InChIKey: YFHPFGQVAZOAPT-PXLJZGITSA-N
• XLogP: 0.69
• TPSA: 327.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.00
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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)-2-amino-N-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-N'-[3-[2-[2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carbonyl)amino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?

The IUPAC name of (2S)-2-amino-N-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-N'-[3-[2-[2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carbonyl)amino]propoxy]ethoxy]ethoxy]propyl]pentanediamide (CID 71570017) is (2S)-2-amino-N-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-N'-[3-[2-[2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carbonyl)amino]propoxy]ethoxy]ethoxy]propyl]pentanediamide.

What is the SMILES notation for (2S)-2-amino-N-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-N'-[3-[2-[2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carbonyl)amino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?

The canonical SMILES for (2S)-2-amino-N-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-N'-[3-[2-[2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carbonyl)amino]propoxy]ethoxy]ethoxy]propyl]pentanediamide is CC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](N)CCC(=O)NCCCOCCOCCOCCCNC(=O)c1cccc2c1C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.

What is the InChIKey of (2S)-2-amino-N-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-N'-[3-[2-[2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carbonyl)amino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?

The InChIKey is YFHPFGQVAZOAPT-PXLJZGITSA-N. The full InChI is InChI=1S/C45H58N8O13/c1-27(54)35(8-3-15-51-44(47)48)53-39(58)26-52-42(60)34(46)13-14-38(57)49-16-4-18-62-20-22-64-23-21-63-19-5-17-50-41(59)30-6-2-7-31-40(30)45(66-43(31)61)32-11-9-28(55)24-36(32)65-37-25-29(56)10-12-33(37)45/h2,6-7,9-12,24-25,34-35,55-56H,3-5,8,13-23,26,46H2,1H3,(H,49,57)(H,50,59)(H,52,60)(H,53,58)(H4,47,48,51)/t34-,35-/m0/s1.

What are the key properties of (2S)-2-amino-N-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-N'-[3-[2-[2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carbonyl)amino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?

(2S)-2-amino-N-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-N'-[3-[2-[2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carbonyl)amino]propoxy]ethoxy]ethoxy]propyl]pentanediamide has a molecular weight of 919.00 g/mol, XLogP of 0.69, 27 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-N'-[3-[2-[2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carbonyl)amino]propoxy]ethoxy]ethoxy]propyl]pentanediamide is sourced from PubChem (CID 71570017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).