CID 171550193

C27H43N4O9Si — CID 171550193

IUPAC—
SMILES[H]/N=C/C(=O)CC[Si](NC(=O)CC[C@H](NC(C)=O)C(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)C=C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H43N4O9Si/c1-9-18(33)10-11-21(24(37)40-27(6,7)8)30-25(38)41(15-14-19(34)16-28)31-22(35)13-12-20(29-17(2)32)23(36)39-26(3,4)5/h9,16,20-21,28H,1,10-15H2,2-8H3,(H,29,32)(H,30,38)(H,31,35)/b28-16+/t20-,21-/m0/s1
InChIKeyASSXAPFXAMFXSU-XTWGHZCASA-N
MW595.75 g/mol
LogP1.87
Rot. Bonds17

About CID 171550193

CID 171550193 (PubChem CID 171550193) has the molecular formula C27H43N4O9Si and a molecular weight of 595.75 g/mol.

Molecular Properties

Compound NameCID 171550193
PubChem CID171550193
Molecular FormulaC27H43N4O9Si
Molecular Weight595.75 g/mol
Exact Mass595.28
IUPAC Name—
SMILES[H]/N=C/C(=O)CC[Si](NC(=O)CC[C@H](NC(C)=O)C(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)C=C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H43N4O9Si/c1-9-18(33)10-11-21(24(37)40-27(6,7)8)30-25(38)41(15-14-19(34)16-28)31-22(35)13-12-20(29-17(2)32)23(36)39-26(3,4)5/h9,16,20-21,28H,1,10-15H2,2-8H3,(H,29,32)(H,30,38)(H,31,35)/b28-16+/t20-,21-/m0/s1
InChIKeyASSXAPFXAMFXSU-XTWGHZCASA-N
XLogP1.87
TPSA197.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.75
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate
CID 171550222
tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105961
tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105899
tert-butyl (2S)-2-[(2,2-dichloroacetyl)amino]-5-oxohept-6-enoate
CID 166106055
tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-4,4-dimethylpentanoyl]amino]-6-imino-5-oxohexanoate
CID 166105973
tert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane
CID 166076209
tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene
CID 166106016
tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate
CID 166105917
trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170446005
[2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium
CID 171550321
tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole
CID 166106059
propan-2-yl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015808

Frequently Asked Questions

What is the IUPAC name of CID 171550193?
The IUPAC name of CID 171550193 (CID 171550193) is not available.
What is the SMILES notation for CID 171550193?
The canonical SMILES for CID 171550193 is [H]/N=C/C(=O)CC[Si](NC(=O)CC[C@H](NC(C)=O)C(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)C=C)C(=O)OC(C)(C)C.
What is the InChIKey of CID 171550193?
The InChIKey is ASSXAPFXAMFXSU-XTWGHZCASA-N. The full InChI is InChI=1S/C27H43N4O9Si/c1-9-18(33)10-11-21(24(37)40-27(6,7)8)30-25(38)41(15-14-19(34)16-28)31-22(35)13-12-20(29-17(2)32)23(36)39-26(3,4)5/h9,16,20-21,28H,1,10-15H2,2-8H3,(H,29,32)(H,30,38)(H,31,35)/b28-16+/t20-,21-/m0/s1.
What are the key properties of CID 171550193?
CID 171550193 has a molecular weight of 595.75 g/mol, XLogP of 1.87, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171550193 is sourced from PubChem (CID 171550193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).