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

C29H53N7O11 — CID 18934959

IUPAC3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoyloxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
SMILESCC(C)(C)OC(=O)N/C(=N/CCCCCCNC(=O)CNC(=O)OCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C)NC(=O)O
InChIInChI=1S/C29H53N7O11/c1-28(2,3)46-26(43)35-22(34-24(40)41)31-15-10-8-7-9-14-30-21(37)20-33-25(42)45-19-12-11-17-36(18-13-16-32-23(38)39)27(44)47-29(4,5)6/h32H,7-20H2,1-6H3,(H,30,37)(H,33,42)(H,38,39)(H,40,41)(H2,31,34,35,43)
InChIKeyQMTASIFJEHLRCY-UHFFFAOYSA-N
MW675.78 g/mol
LogP3.21
Rot. Bonds18

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

3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoyloxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid (PubChem CID 18934959) has the molecular formula C29H53N7O11 and a molecular weight of 675.78 g/mol. Its IUPAC name is 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoyloxy]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]carbamoyloxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
PubChem CID18934959
Molecular FormulaC29H53N7O11
Molecular Weight675.78 g/mol
Exact Mass675.38
IUPAC Name3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoyloxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
SMILESCC(C)(C)OC(=O)N/C(=N/CCCCCCNC(=O)CNC(=O)OCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C)NC(=O)O
InChIInChI=1S/C29H53N7O11/c1-28(2,3)46-26(43)35-22(34-24(40)41)31-15-10-8-7-9-14-30-21(37)20-33-25(42)45-19-12-11-17-36(18-13-16-32-23(38)39)27(44)47-29(4,5)6/h32H,7-20H2,1-6H3,(H,30,37)(H,33,42)(H,38,39)(H,40,41)(H2,31,34,35,43)
InChIKeyQMTASIFJEHLRCY-UHFFFAOYSA-N
XLogP3.21
TPSA246.32 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.78
LogP ≤ 53.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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]carbamoyloxy]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]carbamoyloxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid (CID 18934959) is 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoyloxy]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]carbamoyloxy]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]carbamoyloxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid is CC(C)(C)OC(=O)N/C(=N/CCCCCCNC(=O)CNC(=O)OCCCCN(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]carbamoyloxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?
The InChIKey is QMTASIFJEHLRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N7O11/c1-28(2,3)46-26(43)35-22(34-24(40)41)31-15-10-8-7-9-14-30-21(37)20-33-25(42)45-19-12-11-17-36(18-13-16-32-23(38)39)27(44)47-29(4,5)6/h32H,7-20H2,1-6H3,(H,30,37)(H,33,42)(H,38,39)(H,40,41)(H2,31,34,35,43).
What are the key properties of 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoyloxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?
3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoethyl]carbamoyloxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid has a molecular weight of 675.78 g/mol, XLogP of 3.21, 18 rotatable bonds, 7 hydrogen bond donors, and 10 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]carbamoyloxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid is sourced from PubChem (CID 18934959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).