(3S)-3-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid

C66H82F3N11O13S — CID 130420009

About (3S)-3-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 130420009) has the molecular formula C66H82F3N11O13S and a molecular weight of 1326.51 g/mol. Its IUPAC name is (3S)-3-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 130420009
• Molecular Formula: C66H82F3N11O13S
• Molecular Weight: 1326.51 g/mol
• Exact Mass: 1325.58
• IUPAC Name: (3S)-3-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CCCC[C@@H](C(=O)N1CCNC[C@@H]1C(=O)N[C@H](C=O)CC(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1cc(F)c(F)c(F)c1)NC(=O)CSC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C66H82F3N11O13S/c1-6-7-17-54(66(93)80-23-22-71-33-56(80)63(90)73-43(34-81)31-58(85)86)78(4)65(92)55(29-39-13-9-8-10-14-39)79(5)64(91)53(28-41-25-47(67)59(69)48(68)26-41)75-57(84)37-94-36-44(35-82)74-61(88)51(24-38(2)3)77-62(89)52(27-40-18-20-45(83)21-19-40)76-60(87)49(70)30-42-32-72-50-16-12-11-15-46(42)50/h8-16,18-21,25-26,32,34-35,38,43-44,49,51-56,71-72,83H,6-7,17,22-24,27-31,33,36-37,70H2,1-5H3,(H,73,90)(H,74,88)(H,75,84)(H,76,87)(H,77,89)(H,85,86)/t43-,44+,49-,51-,52-,53-,54-,55-,56+/m0/s1
• InChIKey: IAOGEYYGDPCUJP-YVPVITSPSA-N
• XLogP: 2.61
• TPSA: 351.94 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.51
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid (CID 130420009) is (3S)-3-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid is CCCC[C@@H](C(=O)N1CCNC[C@@H]1C(=O)N[C@H](C=O)CC(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1cc(F)c(F)c(F)c1)NC(=O)CSC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.

What is the InChIKey of (3S)-3-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is IAOGEYYGDPCUJP-YVPVITSPSA-N. The full InChI is InChI=1S/C66H82F3N11O13S/c1-6-7-17-54(66(93)80-23-22-71-33-56(80)63(90)73-43(34-81)31-58(85)86)78(4)65(92)55(29-39-13-9-8-10-14-39)79(5)64(91)53(28-41-25-47(67)59(69)48(68)26-41)75-57(84)37-94-36-44(35-82)74-61(88)51(24-38(2)3)77-62(89)52(27-40-18-20-45(83)21-19-40)76-60(87)49(70)30-42-32-72-50-16-12-11-15-46(42)50/h8-16,18-21,25-26,32,34-35,38,43-44,49,51-56,71-72,83H,6-7,17,22-24,27-31,33,36-37,70H2,1-5H3,(H,73,90)(H,74,88)(H,75,84)(H,76,87)(H,77,89)(H,85,86)/t43-,44+,49-,51-,52-,53-,54-,55-,56+/m0/s1.

What are the key properties of (3S)-3-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 1326.51 g/mol, XLogP of 2.61, 35 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 130420009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).