(2R)-6-[[4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]butanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]-2-[[(2R)-3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid

C62H95FN12O22S — CID 167153885

About (2R)-6-[[4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]butanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]-2-[[(2R)-3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid

(2R)-6-[[4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]butanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]-2-[[(2R)-3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 167153885) has the molecular formula C62H95FN12O22S and a molecular weight of 1411.57 g/mol. Its IUPAC name is (2R)-6-[[4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]butanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]-2-[[(2R)-3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-[[4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]butanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]-2-[[(2R)-3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid
• PubChem CID: 167153885
• Molecular Formula: C62H95FN12O22S
• Molecular Weight: 1411.57 g/mol
• Exact Mass: 1410.64
• IUPAC Name: (2R)-6-[[4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]butanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]-2-[[(2R)-3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid
• SMILES: CC(C)(C)S(F)(c1ccc(C(=O)NC[C@@H](NC(=O)CN2CCN(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](Cc2ccco2)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)C(C)(C)C
• InChI: InChI=1S/C62H95FN12O22S/c1-61(2,3)98(63,62(4,5)6)41-16-14-39(15-17-41)54(86)66-34-46(68-50(79)35-72-24-26-73(36-51(80)81)28-30-75(38-53(84)85)31-29-74(27-25-72)37-52(82)83)55(87)69-43(57(90)91)12-7-8-22-64-47(76)20-21-48(77)65-23-9-13-42(56(88)89)67-49(78)19-18-44(58(92)93)70-60(96)71-45(59(94)95)33-40-11-10-32-97-40/h10-11,14-17,32,42-46H,7-9,12-13,18-31,33-38H2,1-6H3,(H,64,76)(H,65,77)(H,66,86)(H,67,78)(H,68,79)(H,69,87)(H,80,81)(H,82,83)(H,84,85)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H2,70,71,96)/t42-,43-,44+,45+,46-/m1/s1
• InChIKey: TZAZEOAPXYPWOK-ZSZINHIBSA-N
• XLogP: -0.05
• TPSA: 502.93 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.57
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[[4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]butanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]-2-[[(2R)-3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid?

The IUPAC name of (2R)-6-[[4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]butanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]-2-[[(2R)-3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid (CID 167153885) is (2R)-6-[[4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]butanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]-2-[[(2R)-3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2R)-6-[[4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]butanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]-2-[[(2R)-3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid?

The canonical SMILES for (2R)-6-[[4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]butanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]-2-[[(2R)-3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid is CC(C)(C)S(F)(c1ccc(C(=O)NC[C@@H](NC(=O)CN2CCN(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](Cc2ccco2)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)C(C)(C)C.

What is the InChIKey of (2R)-6-[[4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]butanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]-2-[[(2R)-3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid?

The InChIKey is TZAZEOAPXYPWOK-ZSZINHIBSA-N. The full InChI is InChI=1S/C62H95FN12O22S/c1-61(2,3)98(63,62(4,5)6)41-16-14-39(15-17-41)54(86)66-34-46(68-50(79)35-72-24-26-73(36-51(80)81)28-30-75(38-53(84)85)31-29-74(27-25-72)37-52(82)83)55(87)69-43(57(90)91)12-7-8-22-64-47(76)20-21-48(77)65-23-9-13-42(56(88)89)67-49(78)19-18-44(58(92)93)70-60(96)71-45(59(94)95)33-40-11-10-32-97-40/h10-11,14-17,32,42-46H,7-9,12-13,18-31,33-38H2,1-6H3,(H,64,76)(H,65,77)(H,66,86)(H,67,78)(H,68,79)(H,69,87)(H,80,81)(H,82,83)(H,84,85)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H2,70,71,96)/t42-,43-,44+,45+,46-/m1/s1.

What are the key properties of (2R)-6-[[4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]butanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]-2-[[(2R)-3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid?

(2R)-6-[[4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]butanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]-2-[[(2R)-3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 1411.57 g/mol, XLogP of -0.05, 39 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[[4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]butanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]-2-[[(2R)-3-[[4-[ditert-butyl(fluoro)-λ4-sulfanyl]benzoyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 167153885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).