(4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-[1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]-2-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid

C66H88N16O19 — CID 155562102

About (4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-[1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]-2-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid

(4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-[1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]-2-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid (PubChem CID 155562102) has the molecular formula C66H88N16O19 and a molecular weight of 1409.52 g/mol. Its IUPAC name is (4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-[1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]-2-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-[1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]-2-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
• PubChem CID: 155562102
• Molecular Formula: C66H88N16O19
• Molecular Weight: 1409.52 g/mol
• Exact Mass: 1408.64
• IUPAC Name: (4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-[1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]-2-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
• SMILES: CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)c1cn([C@@H](Cc2ccccc2)C(N)=O)nn1
• InChI: InChI=1S/C66H88N16O19/c1-3-4-13-47(65(100)74-49(32-57(88)89)52-35-82(77-76-52)53(61(67)96)30-41-10-6-5-7-11-41)73-66(101)51(31-43-33-68-46-14-9-8-12-45(43)46)72-54(84)34-69-63(98)50(29-42-15-17-44(83)18-16-42)75-62(97)40(2)70-64(99)48(19-20-56(86)87)71-55(85)36-78-21-23-79(37-58(90)91)25-27-81(39-60(94)95)28-26-80(24-22-78)38-59(92)93/h5-12,14-18,33,35,40,47-51,53,68,83H,3-4,13,19-32,34,36-39H2,1-2H3,(H2,67,96)(H,69,98)(H,70,99)(H,71,85)(H,72,84)(H,73,101)(H,74,100)(H,75,97)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)/t40-,47-,48+,49-,50-,51-,53-/m0/s1
• InChIKey: OIAWYZJYOJTBQG-RWHIJFOFSA-N
• XLogP: -2.06
• TPSA: 512.98 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.52
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-[1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]-2-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?

The IUPAC name of (4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-[1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]-2-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid (CID 155562102) is (4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-[1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]-2-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid.

What is the SMILES notation for (4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-[1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]-2-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?

The canonical SMILES for (4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-[1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]-2-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid is CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)c1cn([C@@H](Cc2ccccc2)C(N)=O)nn1.

What is the InChIKey of (4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-[1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]-2-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?

The InChIKey is OIAWYZJYOJTBQG-RWHIJFOFSA-N. The full InChI is InChI=1S/C66H88N16O19/c1-3-4-13-47(65(100)74-49(32-57(88)89)52-35-82(77-76-52)53(61(67)96)30-41-10-6-5-7-11-41)73-66(101)51(31-43-33-68-46-14-9-8-12-45(43)46)72-54(84)34-69-63(98)50(29-42-15-17-44(83)18-16-42)75-62(97)40(2)70-64(99)48(19-20-56(86)87)71-55(85)36-78-21-23-79(37-58(90)91)25-27-81(39-60(94)95)28-26-80(24-22-78)38-59(92)93/h5-12,14-18,33,35,40,47-51,53,68,83H,3-4,13,19-32,34,36-39H2,1-2H3,(H2,67,96)(H,69,98)(H,70,99)(H,71,85)(H,72,84)(H,73,101)(H,74,100)(H,75,97)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)/t40-,47-,48+,49-,50-,51-,53-/m0/s1.

What are the key properties of (4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-[1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]-2-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid?

(4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-[1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]-2-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid has a molecular weight of 1409.52 g/mol, XLogP of -2.06, 38 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-[1-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]-2-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 155562102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).