(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid

C49H69ClN8O16 — CID 146464500

About (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid

(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid (PubChem CID 146464500) has the molecular formula C49H69ClN8O16 and a molecular weight of 1061.58 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
• PubChem CID: 146464500
• Molecular Formula: C49H69ClN8O16
• Molecular Weight: 1061.58 g/mol
• Exact Mass: 1060.45
• IUPAC Name: (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
• SMILES: CCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(OCCOCCOCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(C)cn(Cc3c(Cl)cccc3OCC)c2=O)c1
• InChI: InChI=1S/C49H69ClN8O16/c1-4-72-36-9-6-8-35(26-36)39(27-42(60)61)52-49(69)53-46-47(34(3)28-58(48(46)68)29-37-38(50)10-7-11-40(37)73-5-2)74-25-24-71-23-22-70-21-12-51-41(59)30-54-13-15-55(31-43(62)63)17-19-57(33-45(66)67)20-18-56(16-14-54)32-44(64)65/h6-11,26,28,39H,4-5,12-25,27,29-33H2,1-3H3,(H,51,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H2,52,53,69)/t39-/m0/s1
• InChIKey: QFXACMKYURYBGG-KDXMTYKHSA-N
• XLogP: 2.00
• TPSA: 300.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.58
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?

The IUPAC name of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid (CID 146464500) is (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid.

What is the SMILES notation for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?

The canonical SMILES for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid is CCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(OCCOCCOCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(C)cn(Cc3c(Cl)cccc3OCC)c2=O)c1.

What is the InChIKey of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?

The InChIKey is QFXACMKYURYBGG-KDXMTYKHSA-N. The full InChI is InChI=1S/C49H69ClN8O16/c1-4-72-36-9-6-8-35(26-36)39(27-42(60)61)52-49(69)53-46-47(34(3)28-58(48(46)68)29-37-38(50)10-7-11-40(37)73-5-2)74-25-24-71-23-22-70-21-12-51-41(59)30-54-13-15-55(31-43(62)63)17-19-57(33-45(66)67)20-18-56(16-14-54)32-44(64)65/h6-11,26,28,39H,4-5,12-25,27,29-33H2,1-3H3,(H,51,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H2,52,53,69)/t39-/m0/s1.

What are the key properties of (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?

(3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid has a molecular weight of 1061.58 g/mol, XLogP of 2.00, 29 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-[(2-chloro-6-ethoxyphenyl)methyl]-5-methyl-2-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 146464500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).