anilino (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate

C42H57N9O8 — CID 10056230

IUPACanilino (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](CCC(=O)ONc1ccccc1)C(N)=O
InChIInChI=1S/C42H57N9O8/c1-27(2)23-33(41(57)48-32(38(45)54)20-21-37(53)59-51-30-17-10-5-11-18-30)47-36(52)26-46-40(56)34(24-28-13-6-3-7-14-28)50-42(58)35(25-29-15-8-4-9-16-29)49-39(55)31(44)19-12-22-43/h3-11,13-18,27,31-35,51H,12,19-26,43-44H2,1-2H3,(H2,45,54)(H,46,56)(H,47,52)(H,48,57)(H,49,55)(H,50,58)/t31-,32-,33-,34-,35-/m0/s1
InChIKeyUSWVTJRCRMQXHE-ZZTWKDBPSA-N
MW815.97 g/mol
LogP0.48
Rot. Bonds25

About anilino (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate

anilino (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate (PubChem CID 10056230) has the molecular formula C42H57N9O8 and a molecular weight of 815.97 g/mol. Its IUPAC name is anilino (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nameanilino (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
PubChem CID10056230
Molecular FormulaC42H57N9O8
Molecular Weight815.97 g/mol
Exact Mass815.43
IUPAC Nameanilino (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](CCC(=O)ONc1ccccc1)C(N)=O
InChIInChI=1S/C42H57N9O8/c1-27(2)23-33(41(57)48-32(38(45)54)20-21-37(53)59-51-30-17-10-5-11-18-30)47-36(52)26-46-40(56)34(24-28-13-6-3-7-14-28)50-42(58)35(25-29-15-8-4-9-16-29)49-39(55)31(44)19-12-22-43/h3-11,13-18,27,31-35,51H,12,19-26,43-44H2,1-2H3,(H2,45,54)(H,46,56)(H,47,52)(H,48,57)(H,49,55)(H,50,58)/t31-,32-,33-,34-,35-/m0/s1
InChIKeyUSWVTJRCRMQXHE-ZZTWKDBPSA-N
XLogP0.48
TPSA278.96 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.97
LogP ≤ 50.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze anilino (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of anilino (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate?
The IUPAC name of anilino (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate (CID 10056230) is anilino (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for anilino (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate?
The canonical SMILES for anilino (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](CCC(=O)ONc1ccccc1)C(N)=O.
What is the InChIKey of anilino (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate?
The InChIKey is USWVTJRCRMQXHE-ZZTWKDBPSA-N. The full InChI is InChI=1S/C42H57N9O8/c1-27(2)23-33(41(57)48-32(38(45)54)20-21-37(53)59-51-30-17-10-5-11-18-30)47-36(52)26-46-40(56)34(24-28-13-6-3-7-14-28)50-42(58)35(25-29-15-8-4-9-16-29)49-39(55)31(44)19-12-22-43/h3-11,13-18,27,31-35,51H,12,19-26,43-44H2,1-2H3,(H2,45,54)(H,46,56)(H,47,52)(H,48,57)(H,49,55)(H,50,58)/t31-,32-,33-,34-,35-/m0/s1.
What are the key properties of anilino (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate?
anilino (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate has a molecular weight of 815.97 g/mol, XLogP of 0.48, 25 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for anilino (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 10056230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).