methyl (2E,7S,13S,19S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8,14,17-tetraoxo-5-oxa-9,15,18,28-tetrazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),2,22,24,26-pentaene-19-carboxylate

C30H37N5O9 — CID 155930484

IUPACmethyl (2E,7S,13S,19S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8,14,17-tetraoxo-5-oxa-9,15,18,28-tetrazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),2,22,24,26-pentaene-19-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)/C=C/C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1
InChIInChI=1S/C30H37N5O9/c1-30(2,3)44-29(41)34-22-16-43-25(37)12-11-20-18(17-8-5-6-9-19(17)32-20)14-21(28(40)42-4)33-24(36)15-31-26(38)23-10-7-13-35(23)27(22)39/h5-6,8-9,11-12,21-23,32H,7,10,13-16H2,1-4H3,(H,31,38)(H,33,36)(H,34,41)/b12-11+/t21-,22-,23-/m0/s1
InChIKeyCXSOSEWROYKFNS-OBDSOFCSSA-N
MW611.65 g/mol
LogP0.94
Rot. Bonds2

About methyl (2E,7S,13S,19S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8,14,17-tetraoxo-5-oxa-9,15,18,28-tetrazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),2,22,24,26-pentaene-19-carboxylate

methyl (2E,7S,13S,19S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8,14,17-tetraoxo-5-oxa-9,15,18,28-tetrazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),2,22,24,26-pentaene-19-carboxylate (PubChem CID 155930484) has the molecular formula C30H37N5O9 and a molecular weight of 611.65 g/mol. Its IUPAC name is methyl (2E,7S,13S,19S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8,14,17-tetraoxo-5-oxa-9,15,18,28-tetrazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),2,22,24,26-pentaene-19-carboxylate.

Molecular Properties

Compound Namemethyl (2E,7S,13S,19S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8,14,17-tetraoxo-5-oxa-9,15,18,28-tetrazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),2,22,24,26-pentaene-19-carboxylate
PubChem CID155930484
Molecular FormulaC30H37N5O9
Molecular Weight611.65 g/mol
Exact Mass611.26
IUPAC Namemethyl (2E,7S,13S,19S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8,14,17-tetraoxo-5-oxa-9,15,18,28-tetrazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),2,22,24,26-pentaene-19-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)/C=C/C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1
InChIInChI=1S/C30H37N5O9/c1-30(2,3)44-29(41)34-22-16-43-25(37)12-11-20-18(17-8-5-6-9-19(17)32-20)14-21(28(40)42-4)33-24(36)15-31-26(38)23-10-7-13-35(23)27(22)39/h5-6,8-9,11-12,21-23,32H,7,10,13-16H2,1-4H3,(H,31,38)(H,33,36)(H,34,41)/b12-11+/t21-,22-,23-/m0/s1
InChIKeyCXSOSEWROYKFNS-OBDSOFCSSA-N
XLogP0.94
TPSA185.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.65
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2E,7S,13S,19S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8,14,17-tetraoxo-5-oxa-9,15,18,28-tetrazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),2,22,24,26-pentaene-19-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2E,7S,13S,19S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8,14,17-tetraoxo-5-oxa-9,15,18,28-tetrazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),2,22,24,26-pentaene-19-carboxylate?
The IUPAC name of methyl (2E,7S,13S,19S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8,14,17-tetraoxo-5-oxa-9,15,18,28-tetrazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),2,22,24,26-pentaene-19-carboxylate (CID 155930484) is methyl (2E,7S,13S,19S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8,14,17-tetraoxo-5-oxa-9,15,18,28-tetrazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),2,22,24,26-pentaene-19-carboxylate.
What is the SMILES notation for methyl (2E,7S,13S,19S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8,14,17-tetraoxo-5-oxa-9,15,18,28-tetrazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),2,22,24,26-pentaene-19-carboxylate?
The canonical SMILES for methyl (2E,7S,13S,19S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8,14,17-tetraoxo-5-oxa-9,15,18,28-tetrazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),2,22,24,26-pentaene-19-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)/C=C/C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1.
What is the InChIKey of methyl (2E,7S,13S,19S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8,14,17-tetraoxo-5-oxa-9,15,18,28-tetrazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),2,22,24,26-pentaene-19-carboxylate?
The InChIKey is CXSOSEWROYKFNS-OBDSOFCSSA-N. The full InChI is InChI=1S/C30H37N5O9/c1-30(2,3)44-29(41)34-22-16-43-25(37)12-11-20-18(17-8-5-6-9-19(17)32-20)14-21(28(40)42-4)33-24(36)15-31-26(38)23-10-7-13-35(23)27(22)39/h5-6,8-9,11-12,21-23,32H,7,10,13-16H2,1-4H3,(H,31,38)(H,33,36)(H,34,41)/b12-11+/t21-,22-,23-/m0/s1.
What are the key properties of methyl (2E,7S,13S,19S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8,14,17-tetraoxo-5-oxa-9,15,18,28-tetrazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),2,22,24,26-pentaene-19-carboxylate?
methyl (2E,7S,13S,19S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8,14,17-tetraoxo-5-oxa-9,15,18,28-tetrazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),2,22,24,26-pentaene-19-carboxylate has a molecular weight of 611.65 g/mol, XLogP of 0.94, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,7S,13S,19S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8,14,17-tetraoxo-5-oxa-9,15,18,28-tetrazatetracyclo[19.7.0.09,13.022,27]octacosa-1(21),2,22,24,26-pentaene-19-carboxylate is sourced from PubChem (CID 155930484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).