4-[[(2S)-1-[[1-[[1-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-carboxy-1-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C59H80N10O15 — CID 139438610

About 4-[[(2S)-1-[[1-[[1-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-carboxy-1-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-[[1-[[1-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-carboxy-1-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 139438610) has the molecular formula C59H80N10O15 and a molecular weight of 1169.34 g/mol. Its IUPAC name is 4-[[(2S)-1-[[1-[[1-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-carboxy-1-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[[1-[[1-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-carboxy-1-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 139438610
• Molecular Formula: C59H80N10O15
• Molecular Weight: 1169.34 g/mol
• Exact Mass: 1168.58
• IUPAC Name: 4-[[(2S)-1-[[1-[[1-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-carboxy-1-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CCCN)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)CCC(=O)O)C(=O)N(C(O)CC(=O)O)[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C59H80N10O15/c1-34(2)26-46(59(84)69(50(73)31-52(76)77)48(53(61)78)30-38-32-62-41-17-10-9-16-40(38)41)67-56(81)45(29-37-19-21-39(71)22-20-37)65-54(79)42(18-11-25-60)64-58(83)47(33-70)68-57(82)44(28-36-14-7-4-8-15-36)66-55(80)43(27-35-12-5-3-6-13-35)63-49(72)23-24-51(74)75/h4,7-10,14-17,19-22,32,34-35,42-48,50,62,70-71,73H,3,5-6,11-13,18,23-31,33,60H2,1-2H3,(H2,61,78)(H,63,72)(H,64,83)(H,65,79)(H,66,80)(H,67,81)(H,68,82)(H,74,75)(H,76,77)/t42?,43-,44?,45-,46?,47?,48-,50?/m0/s1
• InChIKey: PLBDFRNEVNXFQQ-AFVLCVIWSA-N
• XLogP: 0.90
• TPSA: 415.10 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.34
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[1-[[1-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-carboxy-1-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2S)-1-[[1-[[1-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-carboxy-1-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 139438610) is 4-[[(2S)-1-[[1-[[1-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-carboxy-1-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2S)-1-[[1-[[1-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-carboxy-1-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2S)-1-[[1-[[1-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-carboxy-1-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CCCN)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)CCC(=O)O)C(=O)N(C(O)CC(=O)O)[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of 4-[[(2S)-1-[[1-[[1-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-carboxy-1-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is PLBDFRNEVNXFQQ-AFVLCVIWSA-N. The full InChI is InChI=1S/C59H80N10O15/c1-34(2)26-46(59(84)69(50(73)31-52(76)77)48(53(61)78)30-38-32-62-41-17-10-9-16-40(38)41)67-56(81)45(29-37-19-21-39(71)22-20-37)65-54(79)42(18-11-25-60)64-58(83)47(33-70)68-57(82)44(28-36-14-7-4-8-15-36)66-55(80)43(27-35-12-5-3-6-13-35)63-49(72)23-24-51(74)75/h4,7-10,14-17,19-22,32,34-35,42-48,50,62,70-71,73H,3,5-6,11-13,18,23-31,33,60H2,1-2H3,(H2,61,78)(H,63,72)(H,64,83)(H,65,79)(H,66,80)(H,67,81)(H,68,82)(H,74,75)(H,76,77)/t42?,43-,44?,45-,46?,47?,48-,50?/m0/s1.

What are the key properties of 4-[[(2S)-1-[[1-[[1-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-carboxy-1-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

4-[[(2S)-1-[[1-[[1-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-carboxy-1-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1169.34 g/mol, XLogP of 0.90, 34 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[[1-[[1-[[5-amino-1-[[(2S)-1-[[1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-carboxy-1-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 139438610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).