(2S)-2-amino-N-[1-[[6-[[2-amino-6-hydroxy-3-[6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-5-methoxyphenyl]-hydroxymethyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

C29H40N6O7 — CID 138512593

IUPAC(2S)-2-amino-N-[1-[[6-[[2-amino-6-hydroxy-3-[6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-5-methoxyphenyl]-hydroxymethyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCOc1cc(C(=O)N2CC3(CC3)CC2CO)c(N)c(C(O)c2ccc(NC(=O)C(C)NC(=O)[C@@H](N)C(C)C)cn2)c1O
InChIInChI=1S/C29H40N6O7/c1-14(2)22(30)27(40)33-15(3)26(39)34-16-5-6-19(32-11-16)24(37)21-23(31)18(9-20(42-4)25(21)38)28(41)35-13-29(7-8-29)10-17(35)12-36/h5-6,9,11,14-15,17,22,24,36-38H,7-8,10,12-13,30-31H2,1-4H3,(H,33,40)(H,34,39)/t15?,17?,22-,24?/m0/s1
InChIKeyISCKQORUVCLNLR-COMLGNBSSA-N
MW584.67 g/mol
LogP0.87
Rot. Bonds10

About (2S)-2-amino-N-[1-[[6-[[2-amino-6-hydroxy-3-[6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-5-methoxyphenyl]-hydroxymethyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

(2S)-2-amino-N-[1-[[6-[[2-amino-6-hydroxy-3-[6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-5-methoxyphenyl]-hydroxymethyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 138512593) has the molecular formula C29H40N6O7 and a molecular weight of 584.67 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[[6-[[2-amino-6-hydroxy-3-[6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-5-methoxyphenyl]-hydroxymethyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-[[6-[[2-amino-6-hydroxy-3-[6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-5-methoxyphenyl]-hydroxymethyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
PubChem CID138512593
Molecular FormulaC29H40N6O7
Molecular Weight584.67 g/mol
Exact Mass584.30
IUPAC Name(2S)-2-amino-N-[1-[[6-[[2-amino-6-hydroxy-3-[6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-5-methoxyphenyl]-hydroxymethyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCOc1cc(C(=O)N2CC3(CC3)CC2CO)c(N)c(C(O)c2ccc(NC(=O)C(C)NC(=O)[C@@H](N)C(C)C)cn2)c1O
InChIInChI=1S/C29H40N6O7/c1-14(2)22(30)27(40)33-15(3)26(39)34-16-5-6-19(32-11-16)24(37)21-23(31)18(9-20(42-4)25(21)38)28(41)35-13-29(7-8-29)10-17(35)12-36/h5-6,9,11,14-15,17,22,24,36-38H,7-8,10,12-13,30-31H2,1-4H3,(H,33,40)(H,34,39)/t15?,17?,22-,24?/m0/s1
InChIKeyISCKQORUVCLNLR-COMLGNBSSA-N
XLogP0.87
TPSA213.36 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 50.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[1-[[6-[[2-amino-6-hydroxy-3-[6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-5-methoxyphenyl]-hydroxymethyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]-3-methylbutanamide with MolForge

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Related Compounds

prop-2-enyl (3S)-3-[[(2S)-4-[6-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]-3-pyridinyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
CID 157228843
[6-(aminomethyl)-5-azaspiro[2.4]heptan-5-yl]-(5-methoxy-2,4-dimethylphenyl)methanone
CID 164584897
[2-amino-4-[3-[5-amino-4-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-2-methoxyphenoxy]propoxy]-5-methoxyphenyl]-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptan-5-yl]methanone
CID 142550769
3,4,5-trimethoxy-N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-1-oxopropan-2-yl]benzamide
CID 9210823
prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methoxyphenyl]carbamate
CID 153483120
2-amino-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-3-methylbutanamide
CID 43696167
(4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone
CID 162211131
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 154959057
2-amino-3-methyl-N-[1-oxo-1-(4-propylanilino)propan-2-yl]butanamide
CID 177180405
N-(3-acetamido-4-methoxyphenyl)-2-amino-3-methylbutanamide
CID 119278958
(2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-3-methylbutanamide;hydrochloride
CID 119286185
N-[1-[4-[(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
CID 139557556

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-[[6-[[2-amino-6-hydroxy-3-[6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-5-methoxyphenyl]-hydroxymethyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-[[6-[[2-amino-6-hydroxy-3-[6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-5-methoxyphenyl]-hydroxymethyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 138512593) is (2S)-2-amino-N-[1-[[6-[[2-amino-6-hydroxy-3-[6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-5-methoxyphenyl]-hydroxymethyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-[[6-[[2-amino-6-hydroxy-3-[6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-5-methoxyphenyl]-hydroxymethyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-[[6-[[2-amino-6-hydroxy-3-[6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-5-methoxyphenyl]-hydroxymethyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is COc1cc(C(=O)N2CC3(CC3)CC2CO)c(N)c(C(O)c2ccc(NC(=O)C(C)NC(=O)[C@@H](N)C(C)C)cn2)c1O.
What is the InChIKey of (2S)-2-amino-N-[1-[[6-[[2-amino-6-hydroxy-3-[6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-5-methoxyphenyl]-hydroxymethyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The InChIKey is ISCKQORUVCLNLR-COMLGNBSSA-N. The full InChI is InChI=1S/C29H40N6O7/c1-14(2)22(30)27(40)33-15(3)26(39)34-16-5-6-19(32-11-16)24(37)21-23(31)18(9-20(42-4)25(21)38)28(41)35-13-29(7-8-29)10-17(35)12-36/h5-6,9,11,14-15,17,22,24,36-38H,7-8,10,12-13,30-31H2,1-4H3,(H,33,40)(H,34,39)/t15?,17?,22-,24?/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-[[6-[[2-amino-6-hydroxy-3-[6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-5-methoxyphenyl]-hydroxymethyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
(2S)-2-amino-N-[1-[[6-[[2-amino-6-hydroxy-3-[6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-5-methoxyphenyl]-hydroxymethyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 584.67 g/mol, XLogP of 0.87, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-[[6-[[2-amino-6-hydroxy-3-[6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-5-methoxyphenyl]-hydroxymethyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 138512593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).