(2R)-6-[[8-[[5-carboxy-5-[[(2S)-4-carboxy-1-hydroxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[2-[[2-[[(4S)-4-carboxy-4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C63H97IN14O19 — CID 174307450

About (2R)-6-[[8-[[5-carboxy-5-[[(2S)-4-carboxy-1-hydroxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[2-[[2-[[(4S)-4-carboxy-4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

(2R)-6-[[8-[[5-carboxy-5-[[(2S)-4-carboxy-1-hydroxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[2-[[2-[[(4S)-4-carboxy-4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 174307450) has the molecular formula C63H97IN14O19 and a molecular weight of 1481.45 g/mol. Its IUPAC name is (2R)-6-[[8-[[5-carboxy-5-[[(2S)-4-carboxy-1-hydroxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[2-[[2-[[(4S)-4-carboxy-4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-[[8-[[5-carboxy-5-[[(2S)-4-carboxy-1-hydroxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[2-[[2-[[(4S)-4-carboxy-4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 174307450
• Molecular Formula: C63H97IN14O19
• Molecular Weight: 1481.45 g/mol
• Exact Mass: 1480.61
• IUPAC Name: (2R)-6-[[8-[[5-carboxy-5-[[(2S)-4-carboxy-1-hydroxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[2-[[2-[[(4S)-4-carboxy-4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: NC(=O)CN1CCN(CC(N)=O)CCN([C@@H](CCC(=O)NC(Cc2ccc(O)c(I)c2)C(=O)NC(Cc2ccccc2)C(=O)N[C@H](CCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)N[C@H](CO)CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CCN(CC(N)=O)CC1
• InChI: InChI=1S/C63H97IN14O19/c64-44-34-42(18-21-50(44)80)36-47(71-56(86)22-20-49(62(95)96)78-32-30-76(38-52(66)82)28-26-75(37-51(65)81)27-29-77(31-33-78)39-53(67)83)58(89)73-48(35-41-12-4-3-5-13-41)59(90)72-45(60(91)92)14-8-10-24-68-54(84)16-6-1-2-7-17-55(85)69-25-11-9-15-46(61(93)94)74-63(97)70-43(40-79)19-23-57(87)88/h3-5,12-13,18,21,34,43,45-49,79-80H,1-2,6-11,14-17,19-20,22-33,35-40H2,(H2,65,81)(H2,66,82)(H2,67,83)(H,68,84)(H,69,85)(H,71,86)(H,72,90)(H,73,89)(H,87,88)(H,91,92)(H,93,94)(H,95,96)(H2,70,74,97)/t43-,45+,46?,47?,48?,49-/m0/s1
• InChIKey: ZENGUTARTQMKOX-ZEJCIGBVSA-N
• XLogP: -1.88
• TPSA: 518.52 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 45
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1481.45
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[[8-[[5-carboxy-5-[[(2S)-4-carboxy-1-hydroxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[2-[[2-[[(4S)-4-carboxy-4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of (2R)-6-[[8-[[5-carboxy-5-[[(2S)-4-carboxy-1-hydroxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[2-[[2-[[(4S)-4-carboxy-4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 174307450) is (2R)-6-[[8-[[5-carboxy-5-[[(2S)-4-carboxy-1-hydroxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[2-[[2-[[(4S)-4-carboxy-4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for (2R)-6-[[8-[[5-carboxy-5-[[(2S)-4-carboxy-1-hydroxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[2-[[2-[[(4S)-4-carboxy-4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for (2R)-6-[[8-[[5-carboxy-5-[[(2S)-4-carboxy-1-hydroxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[2-[[2-[[(4S)-4-carboxy-4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is NC(=O)CN1CCN(CC(N)=O)CCN([C@@H](CCC(=O)NC(Cc2ccc(O)c(I)c2)C(=O)NC(Cc2ccccc2)C(=O)N[C@H](CCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)N[C@H](CO)CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CCN(CC(N)=O)CC1.

What is the InChIKey of (2R)-6-[[8-[[5-carboxy-5-[[(2S)-4-carboxy-1-hydroxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[2-[[2-[[(4S)-4-carboxy-4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is ZENGUTARTQMKOX-ZEJCIGBVSA-N. The full InChI is InChI=1S/C63H97IN14O19/c64-44-34-42(18-21-50(44)80)36-47(71-56(86)22-20-49(62(95)96)78-32-30-76(38-52(66)82)28-26-75(37-51(65)81)27-29-77(31-33-78)39-53(67)83)58(89)73-48(35-41-12-4-3-5-13-41)59(90)72-45(60(91)92)14-8-10-24-68-54(84)16-6-1-2-7-17-55(85)69-25-11-9-15-46(61(93)94)74-63(97)70-43(40-79)19-23-57(87)88/h3-5,12-13,18,21,34,43,45-49,79-80H,1-2,6-11,14-17,19-20,22-33,35-40H2,(H2,65,81)(H2,66,82)(H2,67,83)(H,68,84)(H,69,85)(H,71,86)(H,72,90)(H,73,89)(H,87,88)(H,91,92)(H,93,94)(H,95,96)(H2,70,74,97)/t43-,45+,46?,47?,48?,49-/m0/s1.

What are the key properties of (2R)-6-[[8-[[5-carboxy-5-[[(2S)-4-carboxy-1-hydroxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[2-[[2-[[(4S)-4-carboxy-4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

(2R)-6-[[8-[[5-carboxy-5-[[(2S)-4-carboxy-1-hydroxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[2-[[2-[[(4S)-4-carboxy-4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 1481.45 g/mol, XLogP of -1.88, 45 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[[8-[[5-carboxy-5-[[(2S)-4-carboxy-1-hydroxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[2-[[2-[[(4S)-4-carboxy-4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 174307450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).