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

C53H65Cl2N9O16 — CID 171508439

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoyl]-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-[[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171508439) has the molecular formula C53H65Cl2N9O16 and a molecular weight of 1155.06 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoyl]-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-[[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171508439
• Molecular Formula: C53H65Cl2N9O16
• Molecular Weight: 1155.06 g/mol
• Exact Mass: 1153.39
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: COc1cc2c(cc1-c1cccc(NC(=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/C53H65Cl2N9O16/c1-53(2)29-78-16-15-63(53)52(76)45-37-28-79-39-22-38(77-3)35(21-36(39)46(37)64(58-45)34-19-31(54)18-32(55)20-34)30-5-4-6-33(17-30)57-51(75)50-49(74)48(73)47(72)40(80-50)23-56-41(65)24-59-7-9-60(25-42(66)67)11-13-62(27-44(70)71)14-12-61(10-8-59)26-43(68)69/h4-6,17-22,40,47-50,72-74H,7-16,23-29H2,1-3H3,(H,56,65)(H,57,75)(H,66,67)(H,68,69)(H,70,71)/t40-,47-,48+,49+,50-/m0/s1
• InChIKey: UQUBMIFILBHLMS-ZDLKZUJJSA-N
• XLogP: 1.05
• TPSA: 318.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.06
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoyl]-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-[[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171508439) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoyl]-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-[[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoyl]-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-[[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COc1cc2c(cc1-c1cccc(NC(=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-[[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is UQUBMIFILBHLMS-ZDLKZUJJSA-N. The full InChI is InChI=1S/C53H65Cl2N9O16/c1-53(2)29-78-16-15-63(53)52(76)45-37-28-79-39-22-38(77-3)35(21-36(39)46(37)64(58-45)34-19-31(54)18-32(55)20-34)30-5-4-6-33(17-30)57-51(75)50-49(74)48(73)47(72)40(80-50)23-56-41(65)24-59-7-9-60(25-42(66)67)11-13-62(27-44(70)71)14-12-61(10-8-59)26-43(68)69/h4-6,17-22,40,47-50,72-74H,7-16,23-29H2,1-3H3,(H,56,65)(H,57,75)(H,66,67)(H,68,69)(H,70,71)/t40-,47-,48+,49+,50-/m0/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S,3R,4R,5R,6S)-6-[[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoyl]-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-[[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1155.06 g/mol, XLogP of 1.05, 16 rotatable bonds, 8 hydrogen bond donors, and 19 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-[[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171508439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).