3-[4-[[2-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid

C31H58N8O10 — CID 19000084

IUPAC3-[4-[[2-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
SMILESCC(C)(C)OC(=O)N/C(=N/CCCCCCCCNC(=O)CNC(=O)NCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C)NC(=O)O
InChIInChI=1S/C31H58N8O10/c1-30(2,3)48-28(46)38-24(37-27(44)45)33-17-12-10-8-7-9-11-16-32-23(40)22-36-25(41)34-18-13-14-20-39(21-15-19-35-26(42)43)29(47)49-31(4,5)6/h35H,7-22H2,1-6H3,(H,32,40)(H,42,43)(H,44,45)(H2,34,36,41)(H2,33,37,38,46)
InChIKeyGZKMDAZOHMQWCO-UHFFFAOYSA-N
MW702.85 g/mol
LogP3.57
Rot. Bonds20

About 3-[4-[[2-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid

3-[4-[[2-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid (PubChem CID 19000084) has the molecular formula C31H58N8O10 and a molecular weight of 702.85 g/mol. Its IUPAC name is 3-[4-[[2-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid.

Molecular Properties

Compound Name3-[4-[[2-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
PubChem CID19000084
Molecular FormulaC31H58N8O10
Molecular Weight702.85 g/mol
Exact Mass702.43
IUPAC Name3-[4-[[2-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
SMILESCC(C)(C)OC(=O)N/C(=N/CCCCCCCCNC(=O)CNC(=O)NCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C)NC(=O)O
InChIInChI=1S/C31H58N8O10/c1-30(2,3)48-28(46)38-24(37-27(44)45)33-17-12-10-8-7-9-11-16-32-23(40)22-36-25(41)34-18-13-14-20-39(21-15-19-35-26(42)43)29(47)49-31(4,5)6/h35H,7-22H2,1-6H3,(H,32,40)(H,42,43)(H,44,45)(H2,34,36,41)(H2,33,37,38,46)
InChIKeyGZKMDAZOHMQWCO-UHFFFAOYSA-N
XLogP3.57
TPSA249.12 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.85
LogP ≤ 53.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?
The IUPAC name of 3-[4-[[2-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid (CID 19000084) is 3-[4-[[2-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid.
What is the SMILES notation for 3-[4-[[2-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?
The canonical SMILES for 3-[4-[[2-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid is CC(C)(C)OC(=O)N/C(=N/CCCCCCCCNC(=O)CNC(=O)NCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C)NC(=O)O.
What is the InChIKey of 3-[4-[[2-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?
The InChIKey is GZKMDAZOHMQWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N8O10/c1-30(2,3)48-28(46)38-24(37-27(44)45)33-17-12-10-8-7-9-11-16-32-23(40)22-36-25(41)34-18-13-14-20-39(21-15-19-35-26(42)43)29(47)49-31(4,5)6/h35H,7-22H2,1-6H3,(H,32,40)(H,42,43)(H,44,45)(H2,34,36,41)(H2,33,37,38,46).
What are the key properties of 3-[4-[[2-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?
3-[4-[[2-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid has a molecular weight of 702.85 g/mol, XLogP of 3.57, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid is sourced from PubChem (CID 19000084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).