butyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoate

C30H58N8O8 — CID 89344771

IUPACbutyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoate
SMILESCCCCOC(=O)CC[C@H](NC(=O)[C@@H](N)CN)C(=O)NCCCCCCNC(=O)[C@H](CCC(=O)OCCCC)NC(=O)[C@@H](N)CN
InChIInChI=1S/C30H58N8O8/c1-3-5-17-45-25(39)13-11-23(37-27(41)21(33)19-31)29(43)35-15-9-7-8-10-16-36-30(44)24(38-28(42)22(34)20-32)12-14-26(40)46-18-6-4-2/h21-24H,3-20,31-34H2,1-2H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)/t21-,22-,23-,24-/m0/s1
InChIKeyJCHHHKSMFLAUSH-ZJZGAYNASA-N
MW658.84 g/mol
LogP-1.43
Rot. Bonds27

About butyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoate

butyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoate (PubChem CID 89344771) has the molecular formula C30H58N8O8 and a molecular weight of 658.84 g/mol. Its IUPAC name is butyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebutyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoate
PubChem CID89344771
Molecular FormulaC30H58N8O8
Molecular Weight658.84 g/mol
Exact Mass658.44
IUPAC Namebutyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoate
SMILESCCCCOC(=O)CC[C@H](NC(=O)[C@@H](N)CN)C(=O)NCCCCCCNC(=O)[C@H](CCC(=O)OCCCC)NC(=O)[C@@H](N)CN
InChIInChI=1S/C30H58N8O8/c1-3-5-17-45-25(39)13-11-23(37-27(41)21(33)19-31)29(43)35-15-9-7-8-10-16-36-30(44)24(38-28(42)22(34)20-32)12-14-26(40)46-18-6-4-2/h21-24H,3-20,31-34H2,1-2H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)/t21-,22-,23-,24-/m0/s1
InChIKeyJCHHHKSMFLAUSH-ZJZGAYNASA-N
XLogP-1.43
TPSA273.08 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.84
LogP ≤ 5-1.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze butyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-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

dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate
CID 167423905
ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate
CID 15604625
2,3-diamino-N-octadecylpropanamide
CID 158457421
tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 166081975
ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate
CID 102426920
4-amino-5-[[1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 59935089
butyl 4,6-diaminohexanoate
CID 87271987
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
CID 4685091
hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate
CID 135363859
ditetradecyl 2-aminopentanedioate
CID 14459260
dihexyl (2R)-2-aminopentanedioate
CID 87498981

Frequently Asked Questions

What is the IUPAC name of butyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoate?
The IUPAC name of butyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoate (CID 89344771) is butyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for butyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoate?
The canonical SMILES for butyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoate is CCCCOC(=O)CC[C@H](NC(=O)[C@@H](N)CN)C(=O)NCCCCCCNC(=O)[C@H](CCC(=O)OCCCC)NC(=O)[C@@H](N)CN.
What is the InChIKey of butyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoate?
The InChIKey is JCHHHKSMFLAUSH-ZJZGAYNASA-N. The full InChI is InChI=1S/C30H58N8O8/c1-3-5-17-45-25(39)13-11-23(37-27(41)21(33)19-31)29(43)35-15-9-7-8-10-16-36-30(44)24(38-28(42)22(34)20-32)12-14-26(40)46-18-6-4-2/h21-24H,3-20,31-34H2,1-2H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)/t21-,22-,23-,24-/m0/s1.
What are the key properties of butyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoate?
butyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoate has a molecular weight of 658.84 g/mol, XLogP of -1.43, 27 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4S)-5-[6-[[(2S)-5-butoxy-2-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoyl]amino]hexylamino]-4-[[(2S)-2,3-diaminopropanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 89344771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).