(2S)-2-[[(1S)-6-[[3-(1-benzothiophen-3-yl)-2-[[5-[[[(2S)-6-[(4-iodobenzoyl)amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid

C58H77IN12O19S — CID 167071858

About (2S)-2-[[(1S)-6-[[3-(1-benzothiophen-3-yl)-2-[[5-[[[(2S)-6-[(4-iodobenzoyl)amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-6-[[3-(1-benzothiophen-3-yl)-2-[[5-[[[(2S)-6-[(4-iodobenzoyl)amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid (PubChem CID 167071858) has the molecular formula C58H77IN12O19S and a molecular weight of 1405.29 g/mol. Its IUPAC name is (2S)-2-[[(1S)-6-[[3-(1-benzothiophen-3-yl)-2-[[5-[[[(2S)-6-[(4-iodobenzoyl)amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-6-[[3-(1-benzothiophen-3-yl)-2-[[5-[[[(2S)-6-[(4-iodobenzoyl)amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid
• PubChem CID: 167071858
• Molecular Formula: C58H77IN12O19S
• Molecular Weight: 1405.29 g/mol
• Exact Mass: 1404.42
• IUPAC Name: (2S)-2-[[(1S)-6-[[3-(1-benzothiophen-3-yl)-2-[[5-[[[(2S)-6-[(4-iodobenzoyl)amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCCNC(=O)C(Cc1csc2ccccc12)NC(=O)c1cc(CNC(=O)[C@H](CCCCNC(=O)c2ccc(I)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)on1)C(=O)O)C(=O)O
• InChI: InChI=1S/C58H77IN12O19S/c59-38-14-12-36(13-15-38)52(81)60-19-7-5-9-41(63-47(72)31-68-20-22-69(32-49(75)76)24-26-71(34-51(79)80)27-25-70(23-21-68)33-50(77)78)53(82)62-30-39-29-45(67-90-39)55(84)64-44(28-37-35-91-46-11-4-3-8-40(37)46)54(83)61-18-6-1-2-10-42(56(85)86)65-58(89)66-43(57(87)88)16-17-48(73)74/h3-4,8,11-15,29,35,41-44H,1-2,5-7,9-10,16-28,30-34H2,(H,60,81)(H,61,83)(H,62,82)(H,63,72)(H,64,84)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,85,86)(H,87,88)(H2,65,66,89)/t41-,42-,43-,44?/m0/s1
• InChIKey: JOTNXSCUFPTHDU-SIASCOEQSA-N
• XLogP: 0.76
• TPSA: 449.42 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.29
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	13
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 (2S)-2-[[(1S)-6-[[3-(1-benzothiophen-3-yl)-2-[[5-[[[(2S)-6-[(4-iodobenzoyl)amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-6-[[3-(1-benzothiophen-3-yl)-2-[[5-[[[(2S)-6-[(4-iodobenzoyl)amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid (CID 167071858) is (2S)-2-[[(1S)-6-[[3-(1-benzothiophen-3-yl)-2-[[5-[[[(2S)-6-[(4-iodobenzoyl)amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-6-[[3-(1-benzothiophen-3-yl)-2-[[5-[[[(2S)-6-[(4-iodobenzoyl)amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-6-[[3-(1-benzothiophen-3-yl)-2-[[5-[[[(2S)-6-[(4-iodobenzoyl)amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCCNC(=O)C(Cc1csc2ccccc12)NC(=O)c1cc(CNC(=O)[C@H](CCCCNC(=O)c2ccc(I)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)on1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-6-[[3-(1-benzothiophen-3-yl)-2-[[5-[[[(2S)-6-[(4-iodobenzoyl)amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid?

The InChIKey is JOTNXSCUFPTHDU-SIASCOEQSA-N. The full InChI is InChI=1S/C58H77IN12O19S/c59-38-14-12-36(13-15-38)52(81)60-19-7-5-9-41(63-47(72)31-68-20-22-69(32-49(75)76)24-26-71(34-51(79)80)27-25-70(23-21-68)33-50(77)78)53(82)62-30-39-29-45(67-90-39)55(84)64-44(28-37-35-91-46-11-4-3-8-40(37)46)54(83)61-18-6-1-2-10-42(56(85)86)65-58(89)66-43(57(87)88)16-17-48(73)74/h3-4,8,11-15,29,35,41-44H,1-2,5-7,9-10,16-28,30-34H2,(H,60,81)(H,61,83)(H,62,82)(H,63,72)(H,64,84)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,85,86)(H,87,88)(H2,65,66,89)/t41-,42-,43-,44?/m0/s1.

What are the key properties of (2S)-2-[[(1S)-6-[[3-(1-benzothiophen-3-yl)-2-[[5-[[[(2S)-6-[(4-iodobenzoyl)amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-6-[[3-(1-benzothiophen-3-yl)-2-[[5-[[[(2S)-6-[(4-iodobenzoyl)amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid has a molecular weight of 1405.29 g/mol, XLogP of 0.76, 36 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-6-[[3-(1-benzothiophen-3-yl)-2-[[5-[[[(2S)-6-[(4-iodobenzoyl)amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]methyl]-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-1-carboxyhexyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 167071858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).