methyl (2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C78H115N17O17 — CID 3082844

IUPACmethyl (2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C78H115N17O17/c1-48(2)42-55(88-69(102)56(44-49-18-5-4-6-19-49)85-65(98)46-82-64(97)45-83-67(100)52(81)43-50-29-31-51(96)32-30-50)68(101)84-47-66(99)89-35-11-22-57(89)70(103)86-53(20-7-9-33-79)72(105)91-37-13-24-59(91)75(108)93-39-15-26-61(93)74(107)90-36-12-23-58(90)71(104)87-54(21-8-10-34-80)73(106)92-38-14-25-60(92)76(109)94-40-16-27-62(94)77(110)95-41-17-28-63(95)78(111)112-3/h4-6,18-19,29-32,48,52-63,96H,7-17,20-28,33-47,79-81H2,1-3H3,(H,82,97)(H,83,100)(H,84,101)(H,85,98)(H,86,103)(H,87,104)(H,88,102)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
InChIKeyACGBCBITONGFDT-HIQGHICLSA-N
MW1562.88 g/mol
LogP-1.79
Rot. Bonds36

About methyl (2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 3082844) has the molecular formula C78H115N17O17 and a molecular weight of 1562.88 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID3082844
Molecular FormulaC78H115N17O17
Molecular Weight1562.88 g/mol
Exact Mass1561.87
IUPAC Namemethyl (2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C78H115N17O17/c1-48(2)42-55(88-69(102)56(44-49-18-5-4-6-19-49)85-65(98)46-82-64(97)45-83-67(100)52(81)43-50-29-31-51(96)32-30-50)68(101)84-47-66(99)89-35-11-22-57(89)70(103)86-53(20-7-9-33-79)72(105)91-37-13-24-59(91)75(108)93-39-15-26-61(93)74(107)90-36-12-23-58(90)71(104)87-54(21-8-10-34-80)73(106)92-38-14-25-60(92)76(109)94-40-16-27-62(94)77(110)95-41-17-28-63(95)78(111)112-3/h4-6,18-19,29-32,48,52-63,96H,7-17,20-28,33-47,79-81H2,1-3H3,(H,82,97)(H,83,100)(H,84,101)(H,85,98)(H,86,103)(H,87,104)(H,88,102)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
InChIKeyACGBCBITONGFDT-HIQGHICLSA-N
XLogP-1.79
TPSA470.46 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds36
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001562.88
LogP ≤ 5-1.79
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze methyl (2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 3082844) is methyl (2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of methyl (2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is ACGBCBITONGFDT-HIQGHICLSA-N. The full InChI is InChI=1S/C78H115N17O17/c1-48(2)42-55(88-69(102)56(44-49-18-5-4-6-19-49)85-65(98)46-82-64(97)45-83-67(100)52(81)43-50-29-31-51(96)32-30-50)68(101)84-47-66(99)89-35-11-22-57(89)70(103)86-53(20-7-9-33-79)72(105)91-37-13-24-59(91)75(108)93-39-15-26-61(93)74(107)90-36-12-23-58(90)71(104)87-54(21-8-10-34-80)73(106)92-38-14-25-60(92)76(109)94-40-16-27-62(94)77(110)95-41-17-28-63(95)78(111)112-3/h4-6,18-19,29-32,48,52-63,96H,7-17,20-28,33-47,79-81H2,1-3H3,(H,82,97)(H,83,100)(H,84,101)(H,85,98)(H,86,103)(H,87,104)(H,88,102)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 1562.88 g/mol, XLogP of -1.79, 36 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 3082844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).