(2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid

C23H37BN4O10 — CID 59103546

IUPAC(2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid
SMILESCN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)c1ccc(B(O)O)cc1)C(=O)NC(CO)(CO)CO)C(=O)O
InChIInChI=1S/C23H37BN4O10/c1-25-18(22(35)36)4-2-3-11-26-19(32)10-9-17(21(34)28-23(12-29,13-30)14-31)27-20(33)15-5-7-16(8-6-15)24(37)38/h5-8,17-18,25,29-31,37-38H,2-4,9-14H2,1H3,(H,26,32)(H,27,33)(H,28,34)(H,35,36)/t17-,18-/m0/s1
InChIKeyINXNPLKRZFGECQ-ROUUACIJSA-N
MW540.38 g/mol
LogP-3.96
Rot. Bonds18

About (2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid

(2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid (PubChem CID 59103546) has the molecular formula C23H37BN4O10 and a molecular weight of 540.38 g/mol. Its IUPAC name is (2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid
PubChem CID59103546
Molecular FormulaC23H37BN4O10
Molecular Weight540.38 g/mol
Exact Mass540.26
IUPAC Name(2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid
SMILESCN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)c1ccc(B(O)O)cc1)C(=O)NC(CO)(CO)CO)C(=O)O
InChIInChI=1S/C23H37BN4O10/c1-25-18(22(35)36)4-2-3-11-26-19(32)10-9-17(21(34)28-23(12-29,13-30)14-31)27-20(33)15-5-7-16(8-6-15)24(37)38/h5-8,17-18,25,29-31,37-38H,2-4,9-14H2,1H3,(H,26,32)(H,27,33)(H,28,34)(H,35,36)/t17-,18-/m0/s1
InChIKeyINXNPLKRZFGECQ-ROUUACIJSA-N
XLogP-3.96
TPSA237.78 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.38
LogP ≤ 5-3.96
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid 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

(2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid
CID 59103574
CID 91310291
CID 91310291
6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid
CID 123701634
potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid
CID 162092202
(2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid
CID 70558707
6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid
CID 59641584
(2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid
CID 90209237
5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid
CID 168992251
(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67334230
(2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen
CID 158431849
(2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid
CID 160815267
(2R)-10-[[(5R)-5-[[(2R)-2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-2-(methylamino)-7,10-dioxodecanoic acid
CID 158282823

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid?
The IUPAC name of (2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid (CID 59103546) is (2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid?
The canonical SMILES for (2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid is CN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)c1ccc(B(O)O)cc1)C(=O)NC(CO)(CO)CO)C(=O)O.
What is the InChIKey of (2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid?
The InChIKey is INXNPLKRZFGECQ-ROUUACIJSA-N. The full InChI is InChI=1S/C23H37BN4O10/c1-25-18(22(35)36)4-2-3-11-26-19(32)10-9-17(21(34)28-23(12-29,13-30)14-31)27-20(33)15-5-7-16(8-6-15)24(37)38/h5-8,17-18,25,29-31,37-38H,2-4,9-14H2,1H3,(H,26,32)(H,27,33)(H,28,34)(H,35,36)/t17-,18-/m0/s1.
What are the key properties of (2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid?
(2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid has a molecular weight of 540.38 g/mol, XLogP of -3.96, 18 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid is sourced from PubChem (CID 59103546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).