N-[1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]-1-[7-(2-amino-2-oxoethyl)-13-butan-2-yl-19-hydroxy-10-(1-hydroxyethyl)-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

C61H73N11O18S2 — CID 74993966

About N-[1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]-1-[7-(2-amino-2-oxoethyl)-13-butan-2-yl-19-hydroxy-10-(1-hydroxyethyl)-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

N-[1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]-1-[7-(2-amino-2-oxoethyl)-13-butan-2-yl-19-hydroxy-10-(1-hydroxyethyl)-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 74993966) has the molecular formula C61H73N11O18S2 and a molecular weight of 1312.45 g/mol. Its IUPAC name is N-[1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]-1-[7-(2-amino-2-oxoethyl)-13-butan-2-yl-19-hydroxy-10-(1-hydroxyethyl)-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]-1-[7-(2-amino-2-oxoethyl)-13-butan-2-yl-19-hydroxy-10-(1-hydroxyethyl)-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 74993966
• Molecular Formula: C61H73N11O18S2
• Molecular Weight: 1312.45 g/mol
• Exact Mass: 1311.46
• IUPAC Name: N-[1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]-1-[7-(2-amino-2-oxoethyl)-13-butan-2-yl-19-hydroxy-10-(1-hydroxyethyl)-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CCC(C)C1NC(=O)C(c2ccc(O)cc2)NC(=O)C(O)CSSCC(C(=O)N2CCCC2C(=O)NC(CCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)C(CC(N)=O)NC(=O)C(C(C)O)NC1=O
• InChI: InChI=1S/C61H73N11O18S2/c1-4-29(2)48-56(84)70-49(30(3)73)57(85)67-41(25-47(63)78)53(81)68-42(26-91-92-27-44(77)55(83)71-50(58(86)69-48)31-10-13-33(74)14-11-31)59(87)72-21-7-9-43(72)54(82)66-40(52(80)65-28-62)8-5-6-20-64-51(79)32-12-17-36-39(22-32)61(90-60(36)88)37-18-15-34(75)23-45(37)89-46-24-35(76)16-19-38(46)61/h10-19,22-24,29-30,40-44,48-50,73-77H,4-9,20-21,25-28,62H2,1-3H3,(H2,63,78)(H,64,79)(H,65,80)(H,66,82)(H,67,85)(H,68,81)(H,69,86)(H,70,84)(H,71,83)
• InChIKey: FKCHDAOTEPJVRR-UHFFFAOYSA-N
• XLogP: -0.37
• TPSA: 458.90 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1312.45
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]-1-[7-(2-amino-2-oxoethyl)-13-butan-2-yl-19-hydroxy-10-(1-hydroxyethyl)-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]-1-[7-(2-amino-2-oxoethyl)-13-butan-2-yl-19-hydroxy-10-(1-hydroxyethyl)-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide (CID 74993966) is N-[1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]-1-[7-(2-amino-2-oxoethyl)-13-butan-2-yl-19-hydroxy-10-(1-hydroxyethyl)-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]-1-[7-(2-amino-2-oxoethyl)-13-butan-2-yl-19-hydroxy-10-(1-hydroxyethyl)-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]-1-[7-(2-amino-2-oxoethyl)-13-butan-2-yl-19-hydroxy-10-(1-hydroxyethyl)-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide is CCC(C)C1NC(=O)C(c2ccc(O)cc2)NC(=O)C(O)CSSCC(C(=O)N2CCCC2C(=O)NC(CCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)C(CC(N)=O)NC(=O)C(C(C)O)NC1=O.

What is the InChIKey of N-[1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]-1-[7-(2-amino-2-oxoethyl)-13-butan-2-yl-19-hydroxy-10-(1-hydroxyethyl)-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is FKCHDAOTEPJVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H73N11O18S2/c1-4-29(2)48-56(84)70-49(30(3)73)57(85)67-41(25-47(63)78)53(81)68-42(26-91-92-27-44(77)55(83)71-50(58(86)69-48)31-10-13-33(74)14-11-31)59(87)72-21-7-9-43(72)54(82)66-40(52(80)65-28-62)8-5-6-20-64-51(79)32-12-17-36-39(22-32)61(90-60(36)88)37-18-15-34(75)23-45(37)89-46-24-35(76)16-19-38(46)61/h10-19,22-24,29-30,40-44,48-50,73-77H,4-9,20-21,25-28,62H2,1-3H3,(H2,63,78)(H,64,79)(H,65,80)(H,66,82)(H,67,85)(H,68,81)(H,69,86)(H,70,84)(H,71,83).

What are the key properties of N-[1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]-1-[7-(2-amino-2-oxoethyl)-13-butan-2-yl-19-hydroxy-10-(1-hydroxyethyl)-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?

N-[1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]-1-[7-(2-amino-2-oxoethyl)-13-butan-2-yl-19-hydroxy-10-(1-hydroxyethyl)-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1312.45 g/mol, XLogP of -0.37, 17 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]-1-[7-(2-amino-2-oxoethyl)-13-butan-2-yl-19-hydroxy-10-(1-hydroxyethyl)-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 74993966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).