2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]propanoic acid

C27H45N5O10 — CID 68658426

IUPAC2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)C1CNC(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)COC/C=C/CO1)C(=O)O
InChIInChI=1S/C27H45N5O10/c1-15(2)19-22(35)28-13-18(21(34)29-16(3)23(36)37)41-12-10-9-11-40-14-17(30-25(39)42-26(4,5)6)20(33)32-27(7,8)24(38)31-19/h9-10,15-19H,11-14H2,1-8H3,(H,28,35)(H,29,34)(H,30,39)(H,31,38)(H,32,33)(H,36,37)/b10-9+/t16?,17-,18?,19-/m0/s1
InChIKeyGYVMIKUBIPGMAS-HXUORLLNSA-N
MW599.68 g/mol
LogP-0.41
Rot. Bonds5

About 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]propanoic acid

2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]propanoic acid (PubChem CID 68658426) has the molecular formula C27H45N5O10 and a molecular weight of 599.68 g/mol. Its IUPAC name is 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]propanoic acid
PubChem CID68658426
Molecular FormulaC27H45N5O10
Molecular Weight599.68 g/mol
Exact Mass599.32
IUPAC Name2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)C1CNC(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)COC/C=C/CO1)C(=O)O
InChIInChI=1S/C27H45N5O10/c1-15(2)19-22(35)28-13-18(21(34)29-16(3)23(36)37)41-12-10-9-11-40-14-17(30-25(39)42-26(4,5)6)20(33)32-27(7,8)24(38)31-19/h9-10,15-19H,11-14H2,1-8H3,(H,28,35)(H,29,34)(H,30,39)(H,31,38)(H,32,33)(H,36,37)/b10-9+/t16?,17-,18?,19-/m0/s1
InChIKeyGYVMIKUBIPGMAS-HXUORLLNSA-N
XLogP-0.41
TPSA210.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 5-0.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]propanoic acid (CID 68658426) is 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]propanoic acid is CC(NC(=O)C1CNC(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)COC/C=C/CO1)C(=O)O.
What is the InChIKey of 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]propanoic acid?
The InChIKey is GYVMIKUBIPGMAS-HXUORLLNSA-N. The full InChI is InChI=1S/C27H45N5O10/c1-15(2)19-22(35)28-13-18(21(34)29-16(3)23(36)37)41-12-10-9-11-40-14-17(30-25(39)42-26(4,5)6)20(33)32-27(7,8)24(38)31-19/h9-10,15-19H,11-14H2,1-8H3,(H,28,35)(H,29,34)(H,30,39)(H,31,38)(H,32,33)(H,36,37)/b10-9+/t16?,17-,18?,19-/m0/s1.
What are the key properties of 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]propanoic acid?
2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]propanoic acid has a molecular weight of 599.68 g/mol, XLogP of -0.41, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68658426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).