(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-3-(1-formylindol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide

C66H77N13O10 — CID 73347125

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-3-(1-formylindol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C66H77N13O10/c1-3-41(2)58(65(88)72-51(59(67)82)31-43-19-8-5-9-20-43)76-61(84)50(24-14-21-42-17-6-4-7-18-42)71-63(86)53(34-46-35-68-38-70-46)73-62(85)52(32-44-36-77(39-80)55-26-12-10-22-47(44)55)74-64(87)57-28-16-30-79(57)66(89)54(75-60(83)49-25-15-29-69-49)33-45-37-78(40-81)56-27-13-11-23-48(45)56/h4-13,17-20,22-23,26-27,35-41,49-54,57-58,69H,3,14-16,21,24-25,28-34H2,1-2H3,(H2,67,82)(H,68,70)(H,71,86)(H,72,88)(H,73,85)(H,74,87)(H,75,83)(H,76,84)/t41-,49-,50-,51-,52-,53-,54-,57-,58-/m0/s1
InChIKeyISHOJMUWLCEBCW-PDNVURFPSA-N
MW1212.42 g/mol
LogP2.87
Rot. Bonds30

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-3-(1-formylindol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-3-(1-formylindol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 73347125) has the molecular formula C66H77N13O10 and a molecular weight of 1212.42 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-3-(1-formylindol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-3-(1-formylindol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide
PubChem CID73347125
Molecular FormulaC66H77N13O10
Molecular Weight1212.42 g/mol
Exact Mass1211.59
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-3-(1-formylindol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C66H77N13O10/c1-3-41(2)58(65(88)72-51(59(67)82)31-43-19-8-5-9-20-43)76-61(84)50(24-14-21-42-17-6-4-7-18-42)71-63(86)53(34-46-35-68-38-70-46)73-62(85)52(32-44-36-77(39-80)55-26-12-10-22-47(44)55)74-64(87)57-28-16-30-79(57)66(89)54(75-60(83)49-25-15-29-69-49)33-45-37-78(40-81)56-27-13-11-23-48(45)56/h4-13,17-20,22-23,26-27,35-41,49-54,57-58,69H,3,14-16,21,24-25,28-34H2,1-2H3,(H2,67,82)(H,68,70)(H,71,86)(H,72,88)(H,73,85)(H,74,87)(H,75,83)(H,76,84)/t41-,49-,50-,51-,52-,53-,54-,57-,58-/m0/s1
InChIKeyISHOJMUWLCEBCW-PDNVURFPSA-N
XLogP2.87
TPSA322.71 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.42
LogP ≤ 52.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-3-(1-formylindol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-3-(1-formylindol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-3-(1-formylindol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide (CID 73347125) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-3-(1-formylindol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-3-(1-formylindol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-3-(1-formylindol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-3-(1-formylindol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is ISHOJMUWLCEBCW-PDNVURFPSA-N. The full InChI is InChI=1S/C66H77N13O10/c1-3-41(2)58(65(88)72-51(59(67)82)31-43-19-8-5-9-20-43)76-61(84)50(24-14-21-42-17-6-4-7-18-42)71-63(86)53(34-46-35-68-38-70-46)73-62(85)52(32-44-36-77(39-80)55-26-12-10-22-47(44)55)74-64(87)57-28-16-30-79(57)66(89)54(75-60(83)49-25-15-29-69-49)33-45-37-78(40-81)56-27-13-11-23-48(45)56/h4-13,17-20,22-23,26-27,35-41,49-54,57-58,69H,3,14-16,21,24-25,28-34H2,1-2H3,(H2,67,82)(H,68,70)(H,71,86)(H,72,88)(H,73,85)(H,74,87)(H,75,83)(H,76,84)/t41-,49-,50-,51-,52-,53-,54-,57-,58-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-3-(1-formylindol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-3-(1-formylindol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1212.42 g/mol, XLogP of 2.87, 30 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-3-(1-formylindol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73347125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).