methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate

C31H34N4O7 — CID 70935279

IUPACmethyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1nc2oc1[C@@]13c4ccccc4N[C@@H]1Oc1ccc(cc13)C[C@H](C)C(=O)N[C@H]2C(C)(C)C
InChIInChI=1S/C31H34N4O7/c1-15-12-16-10-11-21-18(13-16)31(17-8-6-7-9-19(17)33-29(31)41-21)24-22(26(38)32-20(14-36)28(39)40-5)34-27(42-24)23(30(2,3)4)35-25(15)37/h6-11,13,15,20,23,29,33,36H,12,14H2,1-5H3,(H,32,38)(H,35,37)/t15-,20-,23+,29+,31-/m0/s1
InChIKeyPDMACQCHDWPCHG-ZMDWSUFNSA-N
MW574.63 g/mol
LogP2.81
Rot. Bonds4

About methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate (PubChem CID 70935279) has the molecular formula C31H34N4O7 and a molecular weight of 574.63 g/mol. Its IUPAC name is methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate
PubChem CID70935279
Molecular FormulaC31H34N4O7
Molecular Weight574.63 g/mol
Exact Mass574.24
IUPAC Namemethyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1nc2oc1[C@@]13c4ccccc4N[C@@H]1Oc1ccc(cc13)C[C@H](C)C(=O)N[C@H]2C(C)(C)C
InChIInChI=1S/C31H34N4O7/c1-15-12-16-10-11-21-18(13-16)31(17-8-6-7-9-19(17)33-29(31)41-21)24-22(26(38)32-20(14-36)28(39)40-5)34-27(42-24)23(30(2,3)4)35-25(15)37/h6-11,13,15,20,23,29,33,36H,12,14H2,1-5H3,(H,32,38)(H,35,37)/t15-,20-,23+,29+,31-/m0/s1
InChIKeyPDMACQCHDWPCHG-ZMDWSUFNSA-N
XLogP2.81
TPSA152.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate (CID 70935279) is methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)c1nc2oc1[C@@]13c4ccccc4N[C@@H]1Oc1ccc(cc13)C[C@H](C)C(=O)N[C@H]2C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate?
The InChIKey is PDMACQCHDWPCHG-ZMDWSUFNSA-N. The full InChI is InChI=1S/C31H34N4O7/c1-15-12-16-10-11-21-18(13-16)31(17-8-6-7-9-19(17)33-29(31)41-21)24-22(26(38)32-20(14-36)28(39)40-5)34-27(42-24)23(30(2,3)4)35-25(15)37/h6-11,13,15,20,23,29,33,36H,12,14H2,1-5H3,(H,32,38)(H,35,37)/t15-,20-,23+,29+,31-/m0/s1.
What are the key properties of methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate has a molecular weight of 574.63 g/mol, XLogP of 2.81, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 70935279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).