3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid

C29H54N8O10 — CID 19000105

IUPAC3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
SMILESCC(C)(C)OC(=O)N/C(=N/CCCCCCNC(=O)CNC(=O)NCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C)NC(=O)O
InChIInChI=1S/C29H54N8O10/c1-28(2,3)46-26(44)36-22(35-25(42)43)31-15-10-8-7-9-14-30-21(38)20-34-23(39)32-16-11-12-18-37(19-13-17-33-24(40)41)27(45)47-29(4,5)6/h33H,7-20H2,1-6H3,(H,30,38)(H,40,41)(H,42,43)(H2,32,34,39)(H2,31,35,36,44)
InChIKeySEGWNQGEDNHSLC-UHFFFAOYSA-N
MW674.80 g/mol
LogP2.79
Rot. Bonds18

About 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid

3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid (PubChem CID 19000105) has the molecular formula C29H54N8O10 and a molecular weight of 674.80 g/mol. Its IUPAC name is 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid.

Molecular Properties

Compound Name3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
PubChem CID19000105
Molecular FormulaC29H54N8O10
Molecular Weight674.80 g/mol
Exact Mass674.40
IUPAC Name3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
SMILESCC(C)(C)OC(=O)N/C(=N/CCCCCCNC(=O)CNC(=O)NCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C)NC(=O)O
InChIInChI=1S/C29H54N8O10/c1-28(2,3)46-26(44)36-22(35-25(42)43)31-15-10-8-7-9-14-30-21(38)20-34-23(39)32-16-11-12-18-37(19-13-17-33-24(40)41)27(45)47-29(4,5)6/h33H,7-20H2,1-6H3,(H,30,38)(H,40,41)(H,42,43)(H2,32,34,39)(H2,31,35,36,44)
InChIKeySEGWNQGEDNHSLC-UHFFFAOYSA-N
XLogP2.79
TPSA249.12 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 52.79
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-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?
The IUPAC name of 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid (CID 19000105) is 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid.
What is the SMILES notation for 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?
The canonical SMILES for 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid is CC(C)(C)OC(=O)N/C(=N/CCCCCCNC(=O)CNC(=O)NCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C)NC(=O)O.
What is the InChIKey of 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?
The InChIKey is SEGWNQGEDNHSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N8O10/c1-28(2,3)46-26(44)36-22(35-25(42)43)31-15-10-8-7-9-14-30-21(38)20-34-23(39)32-16-11-12-18-37(19-13-17-33-24(40)41)27(45)47-29(4,5)6/h33H,7-20H2,1-6H3,(H,30,38)(H,40,41)(H,42,43)(H2,32,34,39)(H2,31,35,36,44).
What are the key properties of 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?
3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid has a molecular weight of 674.80 g/mol, XLogP of 2.79, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid is sourced from PubChem (CID 19000105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).