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

C64H101FN12O25Si — CID 146688378

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

(2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]hexanedioic acid (PubChem CID 146688378) has the molecular formula C64H101FN12O25Si and a molecular weight of 1485.65 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]hexanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]hexanedioic acid
• PubChem CID: 146688378
• Molecular Formula: C64H101FN12O25Si
• Molecular Weight: 1485.65 g/mol
• Exact Mass: 1484.68
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]hexanedioic acid
• SMILES: CC(C)(C)[Si](F)(c1ccc(C(=O)NC[C@@H](NC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)C(C)(C)C
• InChI: InChI=1S/C64H101FN12O25Si/c1-63(2,3)103(65,64(4,5)6)40-17-15-39(16-18-40)55(90)68-35-45(70-50(81)22-20-46(61(100)101)77-33-31-75(37-53(86)87)29-27-74(36-52(84)85)28-30-76(32-34-77)38-54(88)89)56(91)71-42(58(94)95)11-7-8-25-66-47(78)23-24-48(79)67-26-10-13-41(57(92)93)69-49(80)21-19-44(60(98)99)73-62(102)72-43(59(96)97)12-9-14-51(82)83/h15-18,41-46H,7-14,19-38H2,1-6H3,(H,66,78)(H,67,79)(H,68,90)(H,69,80)(H,70,81)(H,71,91)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H2,72,73,102)/t41-,42-,43+,44+,45-,46-/m1/s1
• InChIKey: PYPMFPDPRKHWAA-SFENESCMSA-N
• XLogP: -1.33
• TPSA: 564.39 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.65
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]hexanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]hexanedioic acid (CID 146688378) is (2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]hexanedioic acid.

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

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]hexanedioic acid is CC(C)(C)[Si](F)(c1ccc(C(=O)NC[C@@H](NC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)C(C)(C)C.

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

The InChIKey is PYPMFPDPRKHWAA-SFENESCMSA-N. The full InChI is InChI=1S/C64H101FN12O25Si/c1-63(2,3)103(65,64(4,5)6)40-17-15-39(16-18-40)55(90)68-35-45(70-50(81)22-20-46(61(100)101)77-33-31-75(37-53(86)87)29-27-74(36-52(84)85)28-30-76(32-34-77)38-54(88)89)56(91)71-42(58(94)95)11-7-8-25-66-47(78)23-24-48(79)67-26-10-13-41(57(92)93)69-49(80)21-19-44(60(98)99)73-62(102)72-43(59(96)97)12-9-14-51(82)83/h15-18,41-46H,7-14,19-38H2,1-6H3,(H,66,78)(H,67,79)(H,68,90)(H,69,80)(H,70,81)(H,71,91)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H2,72,73,102)/t41-,42-,43+,44+,45-,46-/m1/s1.

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

(2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]hexanedioic acid has a molecular weight of 1485.65 g/mol, XLogP of -1.33, 44 rotatable bonds, 17 hydrogen bond donors, and 20 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-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]hexanedioic acid is sourced from PubChem (CID 146688378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).