(2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-[[(2R)-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-7,7-dihydroxyheptyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]-5-[[(2S)-1,1-dihydroxyoctan-2-yl]amino]-5-oxopentanoic acid

C69H116FN13O24Si — CID 174019745

About (2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-[[(2R)-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-7,7-dihydroxyheptyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]-5-[[(2S)-1,1-dihydroxyoctan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-[[(2R)-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-7,7-dihydroxyheptyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]-5-[[(2S)-1,1-dihydroxyoctan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 174019745) has the molecular formula C69H116FN13O24Si and a molecular weight of 1558.84 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-[[(2R)-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-7,7-dihydroxyheptyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]-5-[[(2S)-1,1-dihydroxyoctan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-[[(2R)-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-7,7-dihydroxyheptyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]-5-[[(2S)-1,1-dihydroxyoctan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 174019745
• Molecular Formula: C69H116FN13O24Si
• Molecular Weight: 1558.84 g/mol
• Exact Mass: 1557.80
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-[[(2R)-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-7,7-dihydroxyheptyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]-5-[[(2S)-1,1-dihydroxyoctan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCCCC[C@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)N[C@H](CCCNC(=O)CCC(=O)NCCCC[C@H](CC(O)O)NC(=O)[C@@H](CNC(=O)c1ccc([Si](F)(C(C)(C)C)C(C)(C)C)cc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O)C(=O)O)C(O)O
• InChI: InChI=1S/C69H116FN13O24Si/c1-8-9-10-11-16-47(63(99)100)75-54(86)24-22-49(65(103)104)78-67(107)79-50(66(105)106)23-25-55(87)76-48(64(101)102)17-14-29-72-53(85)27-26-52(84)71-28-13-12-15-45(38-57(89)90)74-62(98)51(39-73-61(97)44-18-20-46(21-19-44)108(70,68(2,3)4)69(5,6)7)77-56(88)40-80-30-32-81(41-58(91)92)34-36-83(43-60(95)96)37-35-82(33-31-80)42-59(93)94/h18-21,45,47-51,57,63,89-90,99-100H,8-17,22-43H2,1-7H3,(H,71,84)(H,72,85)(H,73,97)(H,74,98)(H,75,86)(H,76,87)(H,77,88)(H,91,92)(H,93,94)(H,95,96)(H,101,102)(H,103,104)(H,105,106)(H2,78,79,107)/t45-,47+,48-,49+,50+,51-/m1/s1
• InChIKey: JGLIAHPAMMIATP-NKAIWKBLSA-N
• XLogP: -1.65
• TPSA: 562.51 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 22
• Rotatable Bonds: 48
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1558.84
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-[[(2R)-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-7,7-dihydroxyheptyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]-5-[[(2S)-1,1-dihydroxyoctan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-[[(2R)-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-7,7-dihydroxyheptyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]-5-[[(2S)-1,1-dihydroxyoctan-2-yl]amino]-5-oxopentanoic acid (CID 174019745) is (2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-[[(2R)-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-7,7-dihydroxyheptyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]-5-[[(2S)-1,1-dihydroxyoctan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-[[(2R)-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-7,7-dihydroxyheptyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]-5-[[(2S)-1,1-dihydroxyoctan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-[[(2R)-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-7,7-dihydroxyheptyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]-5-[[(2S)-1,1-dihydroxyoctan-2-yl]amino]-5-oxopentanoic acid is CCCCCC[C@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)N[C@H](CCCNC(=O)CCC(=O)NCCCC[C@H](CC(O)O)NC(=O)[C@@H](CNC(=O)c1ccc([Si](F)(C(C)(C)C)C(C)(C)C)cc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O)C(=O)O)C(O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-[[(2R)-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-7,7-dihydroxyheptyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]-5-[[(2S)-1,1-dihydroxyoctan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is JGLIAHPAMMIATP-NKAIWKBLSA-N. The full InChI is InChI=1S/C69H116FN13O24Si/c1-8-9-10-11-16-47(63(99)100)75-54(86)24-22-49(65(103)104)78-67(107)79-50(66(105)106)23-25-55(87)76-48(64(101)102)17-14-29-72-53(85)27-26-52(84)71-28-13-12-15-45(38-57(89)90)74-62(98)51(39-73-61(97)44-18-20-46(21-19-44)108(70,68(2,3)4)69(5,6)7)77-56(88)40-80-30-32-81(41-58(91)92)34-36-83(43-60(95)96)37-35-82(33-31-80)42-59(93)94/h18-21,45,47-51,57,63,89-90,99-100H,8-17,22-43H2,1-7H3,(H,71,84)(H,72,85)(H,73,97)(H,74,98)(H,75,86)(H,76,87)(H,77,88)(H,91,92)(H,93,94)(H,95,96)(H,101,102)(H,103,104)(H,105,106)(H2,78,79,107)/t45-,47+,48-,49+,50+,51-/m1/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-[[(2R)-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-7,7-dihydroxyheptyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]-5-[[(2S)-1,1-dihydroxyoctan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-[[(2R)-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-7,7-dihydroxyheptyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]-5-[[(2S)-1,1-dihydroxyoctan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1558.84 g/mol, XLogP of -1.65, 48 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-[[(2R)-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-7,7-dihydroxyheptyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]-5-[[(2S)-1,1-dihydroxyoctan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 174019745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).