2-[[5-[[13-[[5-[[1-[5-[[(2R)-1-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[(4R)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6,13-bis(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid

C103H162IN25O19 — CID 166973790

About 2-[[5-[[13-[[5-[[1-[5-[[(2R)-1-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[(4R)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6,13-bis(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid

2-[[5-[[13-[[5-[[1-[5-[[(2R)-1-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[(4R)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6,13-bis(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid (PubChem CID 166973790) has the molecular formula C103H162IN25O19 and a molecular weight of 2181.49 g/mol. Its IUPAC name is 2-[[5-[[13-[[5-[[1-[5-[[(2R)-1-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[(4R)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6,13-bis(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[[13-[[5-[[1-[5-[[(2R)-1-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[(4R)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6,13-bis(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
• PubChem CID: 166973790
• Molecular Formula: C103H162IN25O19
• Molecular Weight: 2181.49 g/mol
• Exact Mass: 2180.15
• IUPAC Name: 2-[[5-[[13-[[5-[[1-[5-[[(2R)-1-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[(4R)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6,13-bis(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
• SMILES: CC(C)CC(NC(=O)CC[C@H](CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(NC(=O)[C@H](C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(C)(C)OCC(C)(C)NC(=O)CCCC(=O)NC1(CN)CNCCNCC(CN)(NC(=O)CCCC(=O)NC(CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)CNCCNC1)C(C)C)C(N)=O
• InChI: InChI=1S/C103H162IN25O19/c1-64(2)48-72(37-40-85(133)121-78(92(108)139)49-65(3)4)119-96(143)81(52-73-54-113-63-117-73)123-90(138)55-116-98(145)91(66(5)6)126-93(140)67(7)118-95(142)80(51-70-53-115-75-26-16-15-25-74(70)75)125-94(141)76(38-39-82(107)130)124-97(144)79(50-69-22-13-12-14-23-69)122-86(134)41-42-101(10,11)148-62-100(8,9)127-87(135)30-21-32-89(137)129-103(57-106)60-111-46-44-109-58-102(56-105,59-110-45-47-112-61-103)128-88(136)31-20-29-84(132)120-77(99(146)147)27-17-18-43-114-83(131)28-19-24-68-33-35-71(104)36-34-68/h12-16,22-23,25-26,33-36,53-54,63-67,72,76-81,91,109-112,115H,17-21,24,27-32,37-52,55-62,105-106H2,1-11H3,(H2,107,130)(H2,108,139)(H,113,117)(H,114,131)(H,116,145)(H,118,142)(H,119,143)(H,120,132)(H,121,133)(H,122,134)(H,123,138)(H,124,144)(H,125,141)(H,126,140)(H,127,135)(H,128,136)(H,129,137)(H,146,147)/t67-,72+,76-,77?,78?,79+,80?,81?,91?,102?,103?/m0/s1
• InChIKey: WFJLOIREGDLSPW-NTYSJAMUSA-N
• XLogP: 0.51
• TPSA: 684.74 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 25
• Rotatable Bonds: 64
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2181.49
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	25

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 2-[[5-[[13-[[5-[[1-[5-[[(2R)-1-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[(4R)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6,13-bis(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?

The IUPAC name of 2-[[5-[[13-[[5-[[1-[5-[[(2R)-1-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[(4R)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6,13-bis(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid (CID 166973790) is 2-[[5-[[13-[[5-[[1-[5-[[(2R)-1-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[(4R)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6,13-bis(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid.

What is the SMILES notation for 2-[[5-[[13-[[5-[[1-[5-[[(2R)-1-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[(4R)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6,13-bis(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?

The canonical SMILES for 2-[[5-[[13-[[5-[[1-[5-[[(2R)-1-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[(4R)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6,13-bis(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid is CC(C)CC(NC(=O)CC[C@H](CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(NC(=O)[C@H](C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(C)(C)OCC(C)(C)NC(=O)CCCC(=O)NC1(CN)CNCCNCC(CN)(NC(=O)CCCC(=O)NC(CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)CNCCNC1)C(C)C)C(N)=O.

What is the InChIKey of 2-[[5-[[13-[[5-[[1-[5-[[(2R)-1-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[(4R)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6,13-bis(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?

The InChIKey is WFJLOIREGDLSPW-NTYSJAMUSA-N. The full InChI is InChI=1S/C103H162IN25O19/c1-64(2)48-72(37-40-85(133)121-78(92(108)139)49-65(3)4)119-96(143)81(52-73-54-113-63-117-73)123-90(138)55-116-98(145)91(66(5)6)126-93(140)67(7)118-95(142)80(51-70-53-115-75-26-16-15-25-74(70)75)125-94(141)76(38-39-82(107)130)124-97(144)79(50-69-22-13-12-14-23-69)122-86(134)41-42-101(10,11)148-62-100(8,9)127-87(135)30-21-32-89(137)129-103(57-106)60-111-46-44-109-58-102(56-105,59-110-45-47-112-61-103)128-88(136)31-20-29-84(132)120-77(99(146)147)27-17-18-43-114-83(131)28-19-24-68-33-35-71(104)36-34-68/h12-16,22-23,25-26,33-36,53-54,63-67,72,76-81,91,109-112,115H,17-21,24,27-32,37-52,55-62,105-106H2,1-11H3,(H2,107,130)(H2,108,139)(H,113,117)(H,114,131)(H,116,145)(H,118,142)(H,119,143)(H,120,132)(H,121,133)(H,122,134)(H,123,138)(H,124,144)(H,125,141)(H,126,140)(H,127,135)(H,128,136)(H,129,137)(H,146,147)/t67-,72+,76-,77?,78?,79+,80?,81?,91?,102?,103?/m0/s1.

What are the key properties of 2-[[5-[[13-[[5-[[1-[5-[[(2R)-1-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[(4R)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6,13-bis(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?

2-[[5-[[13-[[5-[[1-[5-[[(2R)-1-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[(4R)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6,13-bis(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid has a molecular weight of 2181.49 g/mol, XLogP of 0.51, 64 rotatable bonds, 25 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[13-[[5-[[1-[5-[[(2R)-1-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[(4R)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylpropan-2-yl]amino]-5-oxopentanoyl]amino]-6,13-bis(aminomethyl)-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid is sourced from PubChem (CID 166973790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).