bis(4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6S)-7-[[(4R,7S)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2R)-3-oxo-6-sulfanylhexan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide);decakis(carbon dioxide)

C86H108N24O34S2 — CID 176519234

About bis(4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6S)-7-[[(4R,7S)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2R)-3-oxo-6-sulfanylhexan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide);decakis(carbon dioxide)

bis(4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6S)-7-[[(4R,7S)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2R)-3-oxo-6-sulfanylhexan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide);decakis(carbon dioxide) (PubChem CID 176519234) has the molecular formula C86H108N24O34S2 and a molecular weight of 2086.08 g/mol. Its IUPAC name is bis(4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6S)-7-[[(4R,7S)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2R)-3-oxo-6-sulfanylhexan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide);decakis(carbon dioxide).

Molecular Properties

• Compound Name: bis(4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6S)-7-[[(4R,7S)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2R)-3-oxo-6-sulfanylhexan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide);decakis(carbon dioxide)
• PubChem CID: 176519234
• Molecular Formula: C86H108N24O34S2
• Molecular Weight: 2086.08 g/mol
• Exact Mass: 2084.69
• IUPAC Name: bis(4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6S)-7-[[(4R,7S)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2R)-3-oxo-6-sulfanylhexan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide);decakis(carbon dioxide)
• SMILES: C[C@@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](C)CC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)N[C@H](C)C(=O)CCCS.C[C@@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](C)CC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)N[C@H](C)C(=O)CCCS.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/2C38H54N12O7S.10CO2/c2*1-21(34(55)48-28(8-5-15-43-37(39)40)30(53)18-22(2)33(54)46-23(3)29(52)9-6-16-58)17-27(51)7-4-14-42-35(56)24-10-12-25(13-11-24)44-19-26-20-45-32-31(47-26)36(57)50-38(41)49-32;10*2-1-3/h2*10-13,20-23,28,44,58H,4-9,14-19H2,1-3H3,(H,42,56)(H,46,54)(H,48,55)(H4,39,40,43)(H3,41,45,49,50,57);;;;;;;;;;/t2*21-,22-,23+,28+;;;;;;;;;;/m00........../s1
• InChIKey: QMCWEZGVEKKHFF-KYUQASKMSA-N
• XLogP: -3.97
• TPSA: 966.38 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 48
• Rotatable Bonds: 50
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2086.08
LogP ≤ 5	-3.97
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	48

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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6S)-7-[[(4R,7S)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2R)-3-oxo-6-sulfanylhexan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide);decakis(carbon dioxide)?

The IUPAC name of bis(4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6S)-7-[[(4R,7S)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2R)-3-oxo-6-sulfanylhexan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide);decakis(carbon dioxide) (CID 176519234) is bis(4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6S)-7-[[(4R,7S)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2R)-3-oxo-6-sulfanylhexan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide);decakis(carbon dioxide).

What is the SMILES notation for bis(4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6S)-7-[[(4R,7S)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2R)-3-oxo-6-sulfanylhexan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide);decakis(carbon dioxide)?

The canonical SMILES for bis(4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6S)-7-[[(4R,7S)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2R)-3-oxo-6-sulfanylhexan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide);decakis(carbon dioxide) is C[C@@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](C)CC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)N[C@H](C)C(=O)CCCS.C[C@@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](C)CC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)N[C@H](C)C(=O)CCCS.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of bis(4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6S)-7-[[(4R,7S)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2R)-3-oxo-6-sulfanylhexan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide);decakis(carbon dioxide)?

The InChIKey is QMCWEZGVEKKHFF-KYUQASKMSA-N. The full InChI is InChI=1S/2C38H54N12O7S.10CO2/c2*1-21(34(55)48-28(8-5-15-43-37(39)40)30(53)18-22(2)33(54)46-23(3)29(52)9-6-16-58)17-27(51)7-4-14-42-35(56)24-10-12-25(13-11-24)44-19-26-20-45-32-31(47-26)36(57)50-38(41)49-32;10*2-1-3/h2*10-13,20-23,28,44,58H,4-9,14-19H2,1-3H3,(H,42,56)(H,46,54)(H,48,55)(H4,39,40,43)(H3,41,45,49,50,57);;;;;;;;;;/t2*21-,22-,23+,28+;;;;;;;;;;/m00........../s1.

What are the key properties of bis(4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6S)-7-[[(4R,7S)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2R)-3-oxo-6-sulfanylhexan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide);decakis(carbon dioxide)?

bis(4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6S)-7-[[(4R,7S)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2R)-3-oxo-6-sulfanylhexan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide);decakis(carbon dioxide) has a molecular weight of 2086.08 g/mol, XLogP of -3.97, 50 rotatable bonds, 18 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6S)-7-[[(4R,7S)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2R)-3-oxo-6-sulfanylhexan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide);decakis(carbon dioxide) is sourced from PubChem (CID 176519234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).