(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]acetic acid

C55H82N10O13 — CID 75204425

About (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]acetic acid (PubChem CID 75204425) has the molecular formula C55H82N10O13 and a molecular weight of 1091.32 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]acetic acid
• PubChem CID: 75204425
• Molecular Formula: C55H82N10O13
• Molecular Weight: 1091.32 g/mol
• Exact Mass: 1090.61
• IUPAC Name: (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]acetic acid
• SMILES: COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1ccc(C(=O)N(C)CCCN(C)CCCN(C)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C
• InChI: InChI=1S/C55H82N10O13/c1-38(2)41-32-40(18-19-43(41)65-44(51-45(77-6)16-11-17-46(51)78-7)33-42(57-65)53(73)56-52(55(75)76)39-14-9-8-10-15-39)54(74)60(5)23-13-21-58(3)20-12-22-59(4)47(66)34-61-24-26-62(35-48(67)68)28-30-64(37-50(71)72)31-29-63(27-25-61)36-49(69)70/h11,16-19,32-33,38-39,52H,8-10,12-15,20-31,34-37H2,1-7H3,(H,56,73)(H,67,68)(H,69,70)(H,71,72)(H,75,76)/t52-/m0/s1
• InChIKey: UBLMCYIRYGCEAN-MPLRIKRWSA-N
• XLogP: 3.16
• TPSA: 271.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.32
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]acetic acid?

The IUPAC name of (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]acetic acid (CID 75204425) is (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]acetic acid.

What is the SMILES notation for (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]acetic acid?

The canonical SMILES for (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]acetic acid is COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1ccc(C(=O)N(C)CCCN(C)CCCN(C)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C.

What is the InChIKey of (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]acetic acid?

The InChIKey is UBLMCYIRYGCEAN-MPLRIKRWSA-N. The full InChI is InChI=1S/C55H82N10O13/c1-38(2)41-32-40(18-19-43(41)65-44(51-45(77-6)16-11-17-46(51)78-7)33-42(57-65)53(73)56-52(55(75)76)39-14-9-8-10-15-39)54(74)60(5)23-13-21-58(3)20-12-22-59(4)47(66)34-61-24-26-62(35-48(67)68)28-30-64(37-50(71)72)31-29-63(27-25-61)36-49(69)70/h11,16-19,32-33,38-39,52H,8-10,12-15,20-31,34-37H2,1-7H3,(H,56,73)(H,67,68)(H,69,70)(H,71,72)(H,75,76)/t52-/m0/s1.

What are the key properties of (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]acetic acid?

(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]acetic acid has a molecular weight of 1091.32 g/mol, XLogP of 3.16, 26 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 75204425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).