2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[2-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C60H78Cl2N10O19 — CID 171507839

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[2-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[2-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171507839) has the molecular formula C60H78Cl2N10O19 and a molecular weight of 1314.24 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[2-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[2-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171507839
• Molecular Formula: C60H78Cl2N10O19
• Molecular Weight: 1314.24 g/mol
• Exact Mass: 1312.48
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[2-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: COc1cc2c(cc1-c1cccc(NC(=O)CCOCCOCCNC(=O)[C@H]3O[C@@H](CNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)[C@H](O)[C@@H](O)[C@H]3O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
• InChI: InChI=1S/C60H78Cl2N10O19/c1-60(2)35-89-20-17-71(60)59(85)52-43-34-90-45-28-44(86-3)41(27-42(45)53(43)72(66-52)40-25-37(61)24-38(62)26-40)36-5-4-6-39(23-36)65-47(73)7-18-87-21-22-88-19-8-63-58(84)57-56(83)55(82)54(81)46(91-57)29-64-48(74)30-67-9-11-68(31-49(75)76)13-15-70(33-51(79)80)16-14-69(12-10-67)32-50(77)78/h4-6,23-28,46,54-57,81-83H,7-22,29-35H2,1-3H3,(H,63,84)(H,64,74)(H,65,73)(H,75,76)(H,77,78)(H,79,80)/t46-,54-,55+,56+,57-/m0/s1
• InChIKey: MNEZZHWIBPZNLZ-HACCIZSPSA-N
• XLogP: 0.58
• TPSA: 366.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.24
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[2-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[2-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171507839) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[2-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[2-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[2-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COc1cc2c(cc1-c1cccc(NC(=O)CCOCCOCCNC(=O)[C@H]3O[C@@H](CNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)[C@H](O)[C@@H](O)[C@H]3O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[2-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is MNEZZHWIBPZNLZ-HACCIZSPSA-N. The full InChI is InChI=1S/C60H78Cl2N10O19/c1-60(2)35-89-20-17-71(60)59(85)52-43-34-90-45-28-44(86-3)41(27-42(45)53(43)72(66-52)40-25-37(61)24-38(62)26-40)36-5-4-6-39(23-36)65-47(73)7-18-87-21-22-88-19-8-63-58(84)57-56(83)55(82)54(81)46(91-57)29-64-48(74)30-67-9-11-68(31-49(75)76)13-15-70(33-51(79)80)16-14-69(12-10-67)32-50(77)78/h4-6,23-28,46,54-57,81-83H,7-22,29-35H2,1-3H3,(H,63,84)(H,64,74)(H,65,73)(H,75,76)(H,77,78)(H,79,80)/t46-,54-,55+,56+,57-/m0/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[2-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[2-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1314.24 g/mol, XLogP of 0.58, 25 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[2-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171507839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).