(2S)-5-[[2-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid

C52H63F2N11O15 — CID 171507974

About (2S)-5-[[2-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid

(2S)-5-[[2-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid (PubChem CID 171507974) has the molecular formula C52H63F2N11O15 and a molecular weight of 1120.13 g/mol. Its IUPAC name is (2S)-5-[[2-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[2-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
• PubChem CID: 171507974
• Molecular Formula: C52H63F2N11O15
• Molecular Weight: 1120.13 g/mol
• Exact Mass: 1119.45
• IUPAC Name: (2S)-5-[[2-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
• SMILES: COc1cc2c(cc1-c1cncc(NC(=O)CNC(=O)CC[C@H](NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(F)cc(F)c1)CO2
• InChI: InChI=1S/C52H63F2N11O15/c1-52(2)30-79-15-14-64(52)50(75)48-38-29-80-41-21-40(78-3)36(20-37(41)49(38)65(59-48)35-18-32(53)17-33(54)19-35)31-16-34(23-55-22-31)57-43(67)24-56-42(66)5-4-39(51(76)77)58-44(68)25-60-6-8-61(26-45(69)70)10-12-63(28-47(73)74)13-11-62(9-7-60)27-46(71)72/h16-23,39H,4-15,24-30H2,1-3H3,(H,56,66)(H,57,67)(H,58,68)(H,69,70)(H,71,72)(H,73,74)(H,76,77)/t39-/m0/s1
• InChIKey: CHXMQUUYGIXTRA-KDXMTYKHSA-N
• XLogP: 0.91
• TPSA: 328.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.13
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[2-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-[[2-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid (CID 171507974) is (2S)-5-[[2-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-[[2-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-[[2-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid is COc1cc2c(cc1-c1cncc(NC(=O)CNC(=O)CC[C@H](NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(F)cc(F)c1)CO2.

What is the InChIKey of (2S)-5-[[2-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?

The InChIKey is CHXMQUUYGIXTRA-KDXMTYKHSA-N. The full InChI is InChI=1S/C52H63F2N11O15/c1-52(2)30-79-15-14-64(52)50(75)48-38-29-80-41-21-40(78-3)36(20-37(41)49(38)65(59-48)35-18-32(53)17-33(54)19-35)31-16-34(23-55-22-31)57-43(67)24-56-42(66)5-4-39(51(76)77)58-44(68)25-60-6-8-61(26-45(69)70)10-12-63(28-47(73)74)13-11-62(9-7-60)27-46(71)72/h16-23,39H,4-15,24-30H2,1-3H3,(H,56,66)(H,57,67)(H,58,68)(H,69,70)(H,71,72)(H,73,74)(H,76,77)/t39-/m0/s1.

What are the key properties of (2S)-5-[[2-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?

(2S)-5-[[2-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid has a molecular weight of 1120.13 g/mol, XLogP of 0.91, 20 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[2-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 171507974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).