(2S)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[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]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C63H102FN11O22Si — CID 164843818

About (2S)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[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]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[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]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 164843818) has the molecular formula C63H102FN11O22Si and a molecular weight of 1412.65 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[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]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[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]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 164843818
• Molecular Formula: C63H102FN11O22Si
• Molecular Weight: 1412.65 g/mol
• Exact Mass: 1411.70
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[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]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: CC(C)(C)[Si](F)(c1ccc(C(=O)NCC(NC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)C(C)(C)C
• InChI: InChI=1S/C63H102FN11O22Si/c1-62(2,3)98(64,63(4,5)6)42-21-19-41(20-22-42)55(87)67-37-46(68-50(78)25-24-47(60(95)96)75-35-33-73(39-53(83)84)31-29-72(38-52(81)82)30-32-74(34-36-75)40-54(85)86)56(88)69-43(57(89)90)15-11-13-27-65-48(76)17-9-7-8-10-18-49(77)66-28-14-12-16-44(58(91)92)70-61(97)71-45(59(93)94)23-26-51(79)80/h19-22,43-47H,7-18,23-40H2,1-6H3,(H,65,76)(H,66,77)(H,67,87)(H,68,78)(H,69,88)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H2,70,71,97)/t43?,44-,45-,46?,47?/m0/s1
• InChIKey: NHWBRCZJXIOBNH-MQVLJPDPSA-N
• XLogP: 0.89
• TPSA: 497.99 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 43
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.65
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

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-5-[[8-[[5-carboxy-5-[[2-[[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]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[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]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 164843818) is (2S)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[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]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[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]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[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]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is CC(C)(C)[Si](F)(c1ccc(C(=O)NCC(NC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=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-5-[[8-[[5-carboxy-5-[[2-[[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]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is NHWBRCZJXIOBNH-MQVLJPDPSA-N. The full InChI is InChI=1S/C63H102FN11O22Si/c1-62(2,3)98(64,63(4,5)6)42-21-19-41(20-22-42)55(87)67-37-46(68-50(78)25-24-47(60(95)96)75-35-33-73(39-53(83)84)31-29-72(38-52(81)82)30-32-74(34-36-75)40-54(85)86)56(88)69-43(57(89)90)15-11-13-27-65-48(76)17-9-7-8-10-18-49(77)66-28-14-12-16-44(58(91)92)70-61(97)71-45(59(93)94)23-26-51(79)80/h19-22,43-47H,7-18,23-40H2,1-6H3,(H,65,76)(H,66,77)(H,67,87)(H,68,78)(H,69,88)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H2,70,71,97)/t43?,44-,45-,46?,47?/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[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]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[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]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1412.65 g/mol, XLogP of 0.89, 43 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[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]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 164843818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).