3-[[(2S,3S)-3-amino-2-hydroxy-6-methylheptyl]amino]-4-[[(5S)-6-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,5-dimethylhexan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione

C32H53N3O6 — CID 24856893

IUPAC3-[[(2S,3S)-3-amino-2-hydroxy-6-methylheptyl]amino]-4-[[(5S)-6-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,5-dimethylhexan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione
SMILESCOCCCOc1cc(C[C@@H](C)CCC(C)(C)N(C)c2c(NC[C@H](O)[C@@H](N)CCC(C)C)c(=O)c2=O)ccc1OC
InChIInChI=1S/C32H53N3O6/c1-21(2)10-12-24(33)25(36)20-34-28-29(31(38)30(28)37)35(6)32(4,5)15-14-22(3)18-23-11-13-26(40-8)27(19-23)41-17-9-16-39-7/h11,13,19,21-22,24-25,34,36H,9-10,12,14-18,20,33H2,1-8H3/t22-,24-,25-/m0/s1
InChIKeyNUTGMHNZKUBFBV-HVCNVCAESA-N
MW575.79 g/mol
LogP4.12
Rot. Bonds20

About 3-[[(2S,3S)-3-amino-2-hydroxy-6-methylheptyl]amino]-4-[[(5S)-6-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,5-dimethylhexan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione

3-[[(2S,3S)-3-amino-2-hydroxy-6-methylheptyl]amino]-4-[[(5S)-6-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,5-dimethylhexan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 24856893) has the molecular formula C32H53N3O6 and a molecular weight of 575.79 g/mol. Its IUPAC name is 3-[[(2S,3S)-3-amino-2-hydroxy-6-methylheptyl]amino]-4-[[(5S)-6-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,5-dimethylhexan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2S,3S)-3-amino-2-hydroxy-6-methylheptyl]amino]-4-[[(5S)-6-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,5-dimethylhexan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione
PubChem CID24856893
Molecular FormulaC32H53N3O6
Molecular Weight575.79 g/mol
Exact Mass575.39
IUPAC Name3-[[(2S,3S)-3-amino-2-hydroxy-6-methylheptyl]amino]-4-[[(5S)-6-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,5-dimethylhexan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione
SMILESCOCCCOc1cc(C[C@@H](C)CCC(C)(C)N(C)c2c(NC[C@H](O)[C@@H](N)CCC(C)C)c(=O)c2=O)ccc1OC
InChIInChI=1S/C32H53N3O6/c1-21(2)10-12-24(33)25(36)20-34-28-29(31(38)30(28)37)35(6)32(4,5)15-14-22(3)18-23-11-13-26(40-8)27(19-23)41-17-9-16-39-7/h11,13,19,21-22,24-25,34,36H,9-10,12,14-18,20,33H2,1-8H3/t22-,24-,25-/m0/s1
InChIKeyNUTGMHNZKUBFBV-HVCNVCAESA-N
XLogP4.12
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.79
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[(2S,3S)-3-amino-2-hydroxy-6-methylheptyl]amino]-4-[[(5S)-6-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,5-dimethylhexan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione 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

3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[(4-methoxy-3-propoxyphenyl)methyl]-6-methylheptyl]amino]-4-[methyl(2-methylhexan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 87570165
3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-[[(2S)-2-methylbutyl]amino]cyclobut-3-ene-1,2-dione
CID 24856383
3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(pentan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 24856380
3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(2-cyclopropylethylamino)cyclobut-3-ene-1,2-dione
CID 24857702
3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(cyclohexylmethylamino)cyclobut-3-ene-1,2-dione
CID 87569892
N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-N,2,2-trimethylpropanamide;hydrochloride
CID 68576959
N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-N-ethyl-2,2-dimethylpropanamide
CID 68577199
N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide
CID 68576305
N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide
CID 68576835
N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide;hydrochloride
CID 68576302
N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylpentanamide;hydrochloride
CID 68576838
N-[(2R,3R,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
CID 69227113

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-3-amino-2-hydroxy-6-methylheptyl]amino]-4-[[(5S)-6-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,5-dimethylhexan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2S,3S)-3-amino-2-hydroxy-6-methylheptyl]amino]-4-[[(5S)-6-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,5-dimethylhexan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione (CID 24856893) is 3-[[(2S,3S)-3-amino-2-hydroxy-6-methylheptyl]amino]-4-[[(5S)-6-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,5-dimethylhexan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2S,3S)-3-amino-2-hydroxy-6-methylheptyl]amino]-4-[[(5S)-6-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,5-dimethylhexan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2S,3S)-3-amino-2-hydroxy-6-methylheptyl]amino]-4-[[(5S)-6-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,5-dimethylhexan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione is COCCCOc1cc(C[C@@H](C)CCC(C)(C)N(C)c2c(NC[C@H](O)[C@@H](N)CCC(C)C)c(=O)c2=O)ccc1OC.
What is the InChIKey of 3-[[(2S,3S)-3-amino-2-hydroxy-6-methylheptyl]amino]-4-[[(5S)-6-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,5-dimethylhexan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is NUTGMHNZKUBFBV-HVCNVCAESA-N. The full InChI is InChI=1S/C32H53N3O6/c1-21(2)10-12-24(33)25(36)20-34-28-29(31(38)30(28)37)35(6)32(4,5)15-14-22(3)18-23-11-13-26(40-8)27(19-23)41-17-9-16-39-7/h11,13,19,21-22,24-25,34,36H,9-10,12,14-18,20,33H2,1-8H3/t22-,24-,25-/m0/s1.
What are the key properties of 3-[[(2S,3S)-3-amino-2-hydroxy-6-methylheptyl]amino]-4-[[(5S)-6-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,5-dimethylhexan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione?
3-[[(2S,3S)-3-amino-2-hydroxy-6-methylheptyl]amino]-4-[[(5S)-6-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,5-dimethylhexan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 575.79 g/mol, XLogP of 4.12, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-3-amino-2-hydroxy-6-methylheptyl]amino]-4-[[(5S)-6-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,5-dimethylhexan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 24856893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).