2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[5-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]-6-[[3-methyl-1-[2-[[4-methyl-1-[[3-methyl-1-[[3-methyl-1-[2-[[4-methyl-1-oxo-1-(11-oxoundecylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C95H140N16O22S — CID 58331034

About 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[5-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]-6-[[3-methyl-1-[2-[[4-methyl-1-[[3-methyl-1-[[3-methyl-1-[2-[[4-methyl-1-oxo-1-(11-oxoundecylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[5-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]-6-[[3-methyl-1-[2-[[4-methyl-1-[[3-methyl-1-[[3-methyl-1-[2-[[4-methyl-1-oxo-1-(11-oxoundecylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 58331034) has the molecular formula C95H140N16O22S and a molecular weight of 1890.32 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[5-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]-6-[[3-methyl-1-[2-[[4-methyl-1-[[3-methyl-1-[[3-methyl-1-[2-[[4-methyl-1-oxo-1-(11-oxoundecylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[5-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]-6-[[3-methyl-1-[2-[[4-methyl-1-[[3-methyl-1-[[3-methyl-1-[2-[[4-methyl-1-oxo-1-(11-oxoundecylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 58331034
• Molecular Formula: C95H140N16O22S
• Molecular Weight: 1890.32 g/mol
• Exact Mass: 1889.00
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[5-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]-6-[[3-methyl-1-[2-[[4-methyl-1-[[3-methyl-1-[[3-methyl-1-[2-[[4-methyl-1-oxo-1-(11-oxoundecylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCNC(=O)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)N=S=C=Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCCCCCCCCCCC=O)C(C)C)C(C)C
• InChI: InChI=1S/C95H140N16O22S/c1-11-63(10)85(93(130)111-39-24-27-75(111)90(127)101-73(50-60(4)5)88(125)102-83(61(6)7)91(128)103-84(62(8)9)92(129)110-38-23-26-74(110)89(126)100-72(49-59(2)3)86(123)98-36-20-17-15-13-12-14-16-18-22-48-112)104-87(124)71(105-134-58-99-64-28-31-68-67(51-64)94(131)133-95(68)69-32-29-65(113)52-76(69)132-77-53-66(114)30-33-70(77)95)25-19-21-35-96-78(115)34-37-97-79(116)54-106-40-42-107(55-80(117)118)44-46-109(57-82(121)122)47-45-108(43-41-106)56-81(119)120/h28-33,48,51-53,59-63,71-75,83-85,113-114H,11-27,34-47,49-50,54-57H2,1-10H3,(H,96,115)(H,97,116)(H,98,123)(H,100,126)(H,101,127)(H,102,125)(H,103,128)(H,104,124)(H,117,118)(H,119,120)(H,121,122)
• InChIKey: MSBBJTSPVCOYDG-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 516.06 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 50
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1890.32
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[5-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]-6-[[3-methyl-1-[2-[[4-methyl-1-[[3-methyl-1-[[3-methyl-1-[2-[[4-methyl-1-oxo-1-(11-oxoundecylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[5-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]-6-[[3-methyl-1-[2-[[4-methyl-1-[[3-methyl-1-[[3-methyl-1-[2-[[4-methyl-1-oxo-1-(11-oxoundecylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 58331034) is 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[5-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]-6-[[3-methyl-1-[2-[[4-methyl-1-[[3-methyl-1-[[3-methyl-1-[2-[[4-methyl-1-oxo-1-(11-oxoundecylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[5-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]-6-[[3-methyl-1-[2-[[4-methyl-1-[[3-methyl-1-[[3-methyl-1-[2-[[4-methyl-1-oxo-1-(11-oxoundecylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[5-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]-6-[[3-methyl-1-[2-[[4-methyl-1-[[3-methyl-1-[[3-methyl-1-[2-[[4-methyl-1-oxo-1-(11-oxoundecylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCC(C)C(NC(=O)C(CCCCNC(=O)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)N=S=C=Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCCCCCCCCCCC=O)C(C)C)C(C)C.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[5-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]-6-[[3-methyl-1-[2-[[4-methyl-1-[[3-methyl-1-[[3-methyl-1-[2-[[4-methyl-1-oxo-1-(11-oxoundecylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is MSBBJTSPVCOYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H140N16O22S/c1-11-63(10)85(93(130)111-39-24-27-75(111)90(127)101-73(50-60(4)5)88(125)102-83(61(6)7)91(128)103-84(62(8)9)92(129)110-38-23-26-74(110)89(126)100-72(49-59(2)3)86(123)98-36-20-17-15-13-12-14-16-18-22-48-112)104-87(124)71(105-134-58-99-64-28-31-68-67(51-64)94(131)133-95(68)69-32-29-65(113)52-76(69)132-77-53-66(114)30-33-70(77)95)25-19-21-35-96-78(115)34-37-97-79(116)54-106-40-42-107(55-80(117)118)44-46-109(57-82(121)122)47-45-108(43-41-106)56-81(119)120/h28-33,48,51-53,59-63,71-75,83-85,113-114H,11-27,34-47,49-50,54-57H2,1-10H3,(H,96,115)(H,97,116)(H,98,123)(H,100,126)(H,101,127)(H,102,125)(H,103,128)(H,104,124)(H,117,118)(H,119,120)(H,121,122).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[5-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]-6-[[3-methyl-1-[2-[[4-methyl-1-[[3-methyl-1-[[3-methyl-1-[2-[[4-methyl-1-oxo-1-(11-oxoundecylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[5-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]-6-[[3-methyl-1-[2-[[4-methyl-1-[[3-methyl-1-[[3-methyl-1-[2-[[4-methyl-1-oxo-1-(11-oxoundecylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1890.32 g/mol, XLogP of 5.79, 50 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[5-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]-6-[[3-methyl-1-[2-[[4-methyl-1-[[3-methyl-1-[[3-methyl-1-[2-[[4-methyl-1-oxo-1-(11-oxoundecylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 58331034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).