benzyl (4S)-4-amino-5-[2-[[4-[2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-5-oxopentanoate

C42H46N6O10 — CID 14128437

IUPACbenzyl (4S)-4-amino-5-[2-[[4-[2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-5-oxopentanoate
SMILESN[C@@H](CCC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](N)CCC(=O)OCc2ccccc2)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C42H46N6O10/c43-27(11-17-33(51)57-23-25-7-3-1-4-8-25)41(55)47-21-19-45-29-13-14-30(36-35(29)39(53)37-31(49)15-16-32(50)38(37)40(36)54)46-20-22-48-42(56)28(44)12-18-34(52)58-24-26-9-5-2-6-10-26/h1-10,13-16,27-28,45-46,49-50H,11-12,17-24,43-44H2,(H,47,55)(H,48,56)/t27-,28-/m0/s1
InChIKeyCQESVSMSTOYBAW-NSOVKSMOSA-N
MW794.86 g/mol
LogP2.63
Rot. Bonds20

About benzyl (4S)-4-amino-5-[2-[[4-[2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-5-oxopentanoate

benzyl (4S)-4-amino-5-[2-[[4-[2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-5-oxopentanoate (PubChem CID 14128437) has the molecular formula C42H46N6O10 and a molecular weight of 794.86 g/mol. Its IUPAC name is benzyl (4S)-4-amino-5-[2-[[4-[2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4S)-4-amino-5-[2-[[4-[2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-5-oxopentanoate
PubChem CID14128437
Molecular FormulaC42H46N6O10
Molecular Weight794.86 g/mol
Exact Mass794.33
IUPAC Namebenzyl (4S)-4-amino-5-[2-[[4-[2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-5-oxopentanoate
SMILESN[C@@H](CCC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](N)CCC(=O)OCc2ccccc2)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C42H46N6O10/c43-27(11-17-33(51)57-23-25-7-3-1-4-8-25)41(55)47-21-19-45-29-13-14-30(36-35(29)39(53)37-31(49)15-16-32(50)38(37)40(36)54)46-20-22-48-42(56)28(44)12-18-34(52)58-24-26-9-5-2-6-10-26/h1-10,13-16,27-28,45-46,49-50H,11-12,17-24,43-44H2,(H,47,55)(H,48,56)/t27-,28-/m0/s1
InChIKeyCQESVSMSTOYBAW-NSOVKSMOSA-N
XLogP2.63
TPSA261.50 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.86
LogP ≤ 52.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze benzyl (4S)-4-amino-5-[2-[[4-[2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (4S)-4-amino-5-oxo-5-(propylamino)pentanoate
CID 143979155
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[[4-[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]-4-methylpentanamide;dihydrobromide
CID 14128423
3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid
CID 59745169
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548
benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227
benzyl 4-amino-5-oxooctanoate
CID 123170480
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate
CID 174940373
benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl 4-amino-5-(benzhydrylamino)-5-oxopentanoate
CID 15692489
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-amino-5-[2-[[4-[2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-5-oxopentanoate?
The IUPAC name of benzyl (4S)-4-amino-5-[2-[[4-[2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-5-oxopentanoate (CID 14128437) is benzyl (4S)-4-amino-5-[2-[[4-[2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-5-oxopentanoate.
What is the SMILES notation for benzyl (4S)-4-amino-5-[2-[[4-[2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-5-oxopentanoate?
The canonical SMILES for benzyl (4S)-4-amino-5-[2-[[4-[2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-5-oxopentanoate is N[C@@H](CCC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](N)CCC(=O)OCc2ccccc2)c2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of benzyl (4S)-4-amino-5-[2-[[4-[2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-5-oxopentanoate?
The InChIKey is CQESVSMSTOYBAW-NSOVKSMOSA-N. The full InChI is InChI=1S/C42H46N6O10/c43-27(11-17-33(51)57-23-25-7-3-1-4-8-25)41(55)47-21-19-45-29-13-14-30(36-35(29)39(53)37-31(49)15-16-32(50)38(37)40(36)54)46-20-22-48-42(56)28(44)12-18-34(52)58-24-26-9-5-2-6-10-26/h1-10,13-16,27-28,45-46,49-50H,11-12,17-24,43-44H2,(H,47,55)(H,48,56)/t27-,28-/m0/s1.
What are the key properties of benzyl (4S)-4-amino-5-[2-[[4-[2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-5-oxopentanoate?
benzyl (4S)-4-amino-5-[2-[[4-[2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-5-oxopentanoate has a molecular weight of 794.86 g/mol, XLogP of 2.63, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-amino-5-[2-[[4-[2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 14128437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).