(2R)-1-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminobutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pyrrolidine-2-carboxamide

C93H120N16O18S — CID 146239492

About (2R)-1-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminobutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2R)-1-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminobutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 146239492) has the molecular formula C93H120N16O18S and a molecular weight of 1782.14 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminobutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminobutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 146239492
• Molecular Formula: C93H120N16O18S
• Molecular Weight: 1782.14 g/mol
• Exact Mass: 1780.87
• IUPAC Name: (2R)-1-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminobutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCC[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C=O)CO)N(C)C(=O)C(Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)N(C)C(=O)[C@@H](N)CC)C(=O)NCC(N)=O
• InChI: InChI=1S/C93H120N16O18S/c1-9-11-32-77(93(127)109-42-23-33-76(109)87(121)98-64(53-110)54-111)106(6)92(126)79(48-60-28-19-14-20-29-60)108(8)91(125)74(45-58-24-15-12-16-25-58)100-82(116)56-128-55-75(83(117)97-51-80(95)114)104-84(118)70(43-57(3)4)101-85(119)71(44-61-34-38-65(112)39-35-61)102-86(120)72(49-63-50-96-69-31-22-21-30-67(63)69)99-81(115)52-105(5)90(124)73(46-62-36-40-66(113)41-37-62)103-88(122)78(47-59-26-17-13-18-27-59)107(7)89(123)68(94)10-2/h12-22,24-31,34-41,50,53,57,64,68,70-79,96,111-113H,9-11,23,32-33,42-49,51-52,54-56,94H2,1-8H3,(H2,95,114)(H,97,117)(H,98,121)(H,99,115)(H,100,116)(H,101,119)(H,102,120)(H,103,122)(H,104,118)/t64-,68+,70+,71+,72+,73+,74+,75+,76-,77+,78?,79?/m1/s1
• InChIKey: YZBYWZDRWAULBF-HTSKDTEFSA-N
• XLogP: 2.16
• TPSA: 497.01 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 49
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.14
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminobutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminobutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 146239492) is (2R)-1-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminobutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminobutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminobutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pyrrolidine-2-carboxamide is CCCC[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C=O)CO)N(C)C(=O)C(Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)N(C)C(=O)[C@@H](N)CC)C(=O)NCC(N)=O.

What is the InChIKey of (2R)-1-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminobutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is YZBYWZDRWAULBF-HTSKDTEFSA-N. The full InChI is InChI=1S/C93H120N16O18S/c1-9-11-32-77(93(127)109-42-23-33-76(109)87(121)98-64(53-110)54-111)106(6)92(126)79(48-60-28-19-14-20-29-60)108(8)91(125)74(45-58-24-15-12-16-25-58)100-82(116)56-128-55-75(83(117)97-51-80(95)114)104-84(118)70(43-57(3)4)101-85(119)71(44-61-34-38-65(112)39-35-61)102-86(120)72(49-63-50-96-69-31-22-21-30-67(63)69)99-81(115)52-105(5)90(124)73(46-62-36-40-66(113)41-37-62)103-88(122)78(47-59-26-17-13-18-27-59)107(7)89(123)68(94)10-2/h12-22,24-31,34-41,50,53,57,64,68,70-79,96,111-113H,9-11,23,32-33,42-49,51-52,54-56,94H2,1-8H3,(H2,95,114)(H,97,117)(H,98,121)(H,99,115)(H,100,116)(H,101,119)(H,102,120)(H,103,122)(H,104,118)/t64-,68+,70+,71+,72+,73+,74+,75+,76-,77+,78?,79?/m1/s1.

What are the key properties of (2R)-1-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminobutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2R)-1-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminobutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1782.14 g/mol, XLogP of 2.16, 49 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminobutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146239492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).