CID 42605397

C32H52N5O9 — CID 42605397

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)C(CO)NC(=O)[C]2[CH][CH][CH][CH]2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H52N5O9/c1-30(2,3)44-27(41)35-16-14-34(26(40)24(22-38)33-25(39)23-12-10-11-13-23)15-17-36(28(42)45-31(4,5)6)19-21-37(20-18-35)29(43)46-32(7,8)9/h10-13,24,38H,14-22H2,1-9H3,(H,33,39)
InChIKeyWSEQEMFFLSOWPP-UHFFFAOYSA-N
MW650.79 g/mol
LogP2.42
Rot. Bonds4

About CID 42605397

CID 42605397 (PubChem CID 42605397) has the molecular formula C32H52N5O9 and a molecular weight of 650.79 g/mol.

Molecular Properties

Compound NameCID 42605397
PubChem CID42605397
Molecular FormulaC32H52N5O9
Molecular Weight650.79 g/mol
Exact Mass650.38
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)C(CO)NC(=O)[C]2[CH][CH][CH][CH]2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H52N5O9/c1-30(2,3)44-27(41)35-16-14-34(26(40)24(22-38)33-25(39)23-12-10-11-13-23)15-17-36(28(42)45-31(4,5)6)19-21-37(20-18-35)29(43)46-32(7,8)9/h10-13,24,38H,14-22H2,1-9H3,(H,33,39)
InChIKeyWSEQEMFFLSOWPP-UHFFFAOYSA-N
XLogP2.42
TPSA158.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.79
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

CID 42605396
CID 42605396
tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 46511674
tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 46533009
tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 54469285
tert-butyl 4-[(2R)-2-aminopropanoyl]piperazine-1-carboxylate
CID 28505550
tert-butyl 4-[(2S)-2-(furan-3-carbonylamino)propanoyl]piperazine-1-carboxylate
CID 51963673
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 44613834
ethyl 4-[(2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 68600107
3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoylamino]propanoic acid
CID 174532909
2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 104933588
tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 140541159

Frequently Asked Questions

What is the IUPAC name of CID 42605397?
The IUPAC name of CID 42605397 (CID 42605397) is not available.
What is the SMILES notation for CID 42605397?
The canonical SMILES for CID 42605397 is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)C(CO)NC(=O)[C]2[CH][CH][CH][CH]2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of CID 42605397?
The InChIKey is WSEQEMFFLSOWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N5O9/c1-30(2,3)44-27(41)35-16-14-34(26(40)24(22-38)33-25(39)23-12-10-11-13-23)15-17-36(28(42)45-31(4,5)6)19-21-37(20-18-35)29(43)46-32(7,8)9/h10-13,24,38H,14-22H2,1-9H3,(H,33,39).
What are the key properties of CID 42605397?
CID 42605397 has a molecular weight of 650.79 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 42605397 is sourced from PubChem (CID 42605397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).