methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-17-oxo-16-(phenylmethoxycarbonylamino)-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

C38H39N5O9 — CID 130460564

About methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-17-oxo-16-(phenylmethoxycarbonylamino)-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-17-oxo-16-(phenylmethoxycarbonylamino)-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 130460564) has the molecular formula C38H39N5O9 and a molecular weight of 709.76 g/mol. Its IUPAC name is methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-17-oxo-16-(phenylmethoxycarbonylamino)-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 Name: methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-17-oxo-16-(phenylmethoxycarbonylamino)-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: 130460564
• Molecular Formula: C38H39N5O9
• Molecular Weight: 709.76 g/mol
• Exact Mass: 709.27
• IUPAC Name: methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-17-oxo-16-(phenylmethoxycarbonylamino)-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
• SMILES: COC(=O)[C@H](CO)NC(=O)c1nc2oc1[C@@]13c4ccccc4N[C@@H]1Oc1ccc(cc13)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]2C(C)(C)C
• InChI: InChI=1S/C38H39N5O9/c1-37(2,3)29-33-42-28(32(46)39-26(18-44)34(47)49-4)30(52-33)38-22-12-8-9-13-24(22)40-35(38)51-27-15-14-21(16-23(27)38)17-25(31(45)43-29)41-36(48)50-19-20-10-6-5-7-11-20/h5-16,25-26,29,35,40,44H,17-19H2,1-4H3,(H,39,46)(H,41,48)(H,43,45)/t25-,26-,29+,35+,38-/m0/s1
• InChIKey: XCPLONRTROTPCB-HFMUCKIJSA-N
• XLogP: 3.47
• TPSA: 190.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.76
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-17-oxo-16-(phenylmethoxycarbonylamino)-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-17-oxo-16-(phenylmethoxycarbonylamino)-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 130460564) is methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-17-oxo-16-(phenylmethoxycarbonylamino)-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-17-oxo-16-(phenylmethoxycarbonylamino)-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-17-oxo-16-(phenylmethoxycarbonylamino)-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](NC(=O)OCc1ccccc1)C(=O)N[C@H]2C(C)(C)C.

What is the InChIKey of methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-17-oxo-16-(phenylmethoxycarbonylamino)-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 XCPLONRTROTPCB-HFMUCKIJSA-N. The full InChI is InChI=1S/C38H39N5O9/c1-37(2,3)29-33-42-28(32(46)39-26(18-44)34(47)49-4)30(52-33)38-22-12-8-9-13-24(22)40-35(38)51-27-15-14-21(16-23(27)38)17-25(31(45)43-29)41-36(48)50-19-20-10-6-5-7-11-20/h5-16,25-26,29,35,40,44H,17-19H2,1-4H3,(H,39,46)(H,41,48)(H,43,45)/t25-,26-,29+,35+,38-/m0/s1.

What are the key properties of methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-17-oxo-16-(phenylmethoxycarbonylamino)-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-17-oxo-16-(phenylmethoxycarbonylamino)-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 709.76 g/mol, XLogP of 3.47, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(1S,9R,16S,19S)-19-tert-butyl-17-oxo-16-(phenylmethoxycarbonylamino)-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 130460564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).