(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide

C64H68N12O10 — CID 73346989

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C
InChIInChI=1S/C64H68N12O10/c1-39(2)57(64(86)69-49(58(65)80)30-44-34-75(37-77)55-25-15-13-23-47(44)55)74-63(85)52(29-43-21-11-6-12-22-43)72-59(81)50(27-41-17-7-4-8-18-41)70-61(83)53(31-45-35-76(38-78)56-26-16-14-24-48(45)56)73-60(82)51(28-42-19-9-5-10-20-42)71-62(84)54(68-40(3)79)32-46-33-66-36-67-46/h4-26,33-39,49-54,57H,27-32H2,1-3H3,(H2,65,80)(H,66,67)(H,68,79)(H,69,86)(H,70,83)(H,71,84)(H,72,81)(H,73,82)(H,74,85)/t49-,50-,51-,52-,53-,54-,57-/m0/s1
InChIKeyAQNFDIQIDNFDNL-YIENHUOWSA-N
MW1165.32 g/mol
LogP2.71
Rot. Bonds29

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 73346989) has the molecular formula C64H68N12O10 and a molecular weight of 1165.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
PubChem CID73346989
Molecular FormulaC64H68N12O10
Molecular Weight1165.32 g/mol
Exact Mass1164.52
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C
InChIInChI=1S/C64H68N12O10/c1-39(2)57(64(86)69-49(58(65)80)30-44-34-75(37-77)55-25-15-13-23-47(44)55)74-63(85)52(29-43-21-11-6-12-22-43)72-59(81)50(27-41-17-7-4-8-18-41)70-61(83)53(31-45-35-76(38-78)56-26-16-14-24-48(45)56)73-60(82)51(28-42-19-9-5-10-20-42)71-62(84)54(68-40(3)79)32-46-33-66-36-67-46/h4-26,33-39,49-54,57H,27-32H2,1-3H3,(H2,65,80)(H,66,67)(H,68,79)(H,69,86)(H,70,83)(H,71,84)(H,72,81)(H,73,82)(H,74,85)/t49-,50-,51-,52-,53-,54-,57-/m0/s1
InChIKeyAQNFDIQIDNFDNL-YIENHUOWSA-N
XLogP2.71
TPSA319.47 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.32
LogP ≤ 52.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide (CID 73346989) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide?
The InChIKey is AQNFDIQIDNFDNL-YIENHUOWSA-N. The full InChI is InChI=1S/C64H68N12O10/c1-39(2)57(64(86)69-49(58(65)80)30-44-34-75(37-77)55-25-15-13-23-47(44)55)74-63(85)52(29-43-21-11-6-12-22-43)72-59(81)50(27-41-17-7-4-8-18-41)70-61(83)53(31-45-35-76(38-78)56-26-16-14-24-48(45)56)73-60(82)51(28-42-19-9-5-10-20-42)71-62(84)54(68-40(3)79)32-46-33-66-36-67-46/h4-26,33-39,49-54,57H,27-32H2,1-3H3,(H2,65,80)(H,66,67)(H,68,79)(H,69,86)(H,70,83)(H,71,84)(H,72,81)(H,73,82)(H,74,85)/t49-,50-,51-,52-,53-,54-,57-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 1165.32 g/mol, XLogP of 2.71, 29 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 73346989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).