N-[8-[[1-amino-3-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecyl]-2-[3-(diaminomethylideneamino)propyl]-9-[[2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxononanamide

C61H86N14O13S — CID 159682935

About N-[8-[[1-amino-3-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecyl]-2-[3-(diaminomethylideneamino)propyl]-9-[[2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxononanamide

N-[8-[[1-amino-3-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecyl]-2-[3-(diaminomethylideneamino)propyl]-9-[[2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxononanamide (PubChem CID 159682935) has the molecular formula C61H86N14O13S and a molecular weight of 1255.51 g/mol. Its IUPAC name is N-[8-[[1-amino-3-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecyl]-2-[3-(diaminomethylideneamino)propyl]-9-[[2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxononanamide.

Molecular Properties

• Compound Name: N-[8-[[1-amino-3-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecyl]-2-[3-(diaminomethylideneamino)propyl]-9-[[2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxononanamide
• PubChem CID: 159682935
• Molecular Formula: C61H86N14O13S
• Molecular Weight: 1255.51 g/mol
• Exact Mass: 1254.62
• IUPAC Name: N-[8-[[1-amino-3-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecyl]-2-[3-(diaminomethylideneamino)propyl]-9-[[2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxononanamide
• SMILES: CCC(=O)CC(CCCN=C(N)N)C(=O)NCCCCCC(=O)CC(CCCN=C(N)N)C(=O)NCCCCCC(=O)CC(CCCN=C(N)N)C(=O)NC(CSCC(=O)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O
• InChI: InChI=1S/C61H86N14O13S/c1-2-40(76)28-36(12-9-25-71-58(63)64)54(83)69-23-7-3-5-15-41(77)29-37(13-10-26-72-59(65)66)55(84)70-24-8-4-6-16-42(78)30-38(14-11-27-73-60(67)68)56(85)75-49(53(62)82)34-89-35-52(81)74-39-17-20-45-48(31-39)61(88-57(45)86)46-21-18-43(79)32-50(46)87-51-33-44(80)19-22-47(51)61/h17-22,31-33,36-38,49,79-80H,2-16,23-30,34-35H2,1H3,(H2,62,82)(H,69,83)(H,70,84)(H,74,81)(H,75,85)(H4,63,64,71)(H4,65,66,72)(H4,67,68,73)
• InChIKey: WDEWKXBDOCHEPN-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 479.89 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 41
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.51
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

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 N-[8-[[1-amino-3-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecyl]-2-[3-(diaminomethylideneamino)propyl]-9-[[2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxononanamide?

The IUPAC name of N-[8-[[1-amino-3-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecyl]-2-[3-(diaminomethylideneamino)propyl]-9-[[2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxononanamide (CID 159682935) is N-[8-[[1-amino-3-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecyl]-2-[3-(diaminomethylideneamino)propyl]-9-[[2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxononanamide.

What is the SMILES notation for N-[8-[[1-amino-3-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecyl]-2-[3-(diaminomethylideneamino)propyl]-9-[[2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxononanamide?

The canonical SMILES for N-[8-[[1-amino-3-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecyl]-2-[3-(diaminomethylideneamino)propyl]-9-[[2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxononanamide is CCC(=O)CC(CCCN=C(N)N)C(=O)NCCCCCC(=O)CC(CCCN=C(N)N)C(=O)NCCCCCC(=O)CC(CCCN=C(N)N)C(=O)NC(CSCC(=O)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O.

What is the InChIKey of N-[8-[[1-amino-3-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecyl]-2-[3-(diaminomethylideneamino)propyl]-9-[[2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxononanamide?

The InChIKey is WDEWKXBDOCHEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H86N14O13S/c1-2-40(76)28-36(12-9-25-71-58(63)64)54(83)69-23-7-3-5-15-41(77)29-37(13-10-26-72-59(65)66)55(84)70-24-8-4-6-16-42(78)30-38(14-11-27-73-60(67)68)56(85)75-49(53(62)82)34-89-35-52(81)74-39-17-20-45-48(31-39)61(88-57(45)86)46-21-18-43(79)32-50(46)87-51-33-44(80)19-22-47(51)61/h17-22,31-33,36-38,49,79-80H,2-16,23-30,34-35H2,1H3,(H2,62,82)(H,69,83)(H,70,84)(H,74,81)(H,75,85)(H4,63,64,71)(H4,65,66,72)(H4,67,68,73).

What are the key properties of N-[8-[[1-amino-3-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecyl]-2-[3-(diaminomethylideneamino)propyl]-9-[[2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxononanamide?

N-[8-[[1-amino-3-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecyl]-2-[3-(diaminomethylideneamino)propyl]-9-[[2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxononanamide has a molecular weight of 1255.51 g/mol, XLogP of 2.96, 41 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[[1-amino-3-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecyl]-2-[3-(diaminomethylideneamino)propyl]-9-[[2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxononanamide is sourced from PubChem (CID 159682935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).