(2R)-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-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-octaen-16-yl]oxolane-2-carboxamide

C30H32N4O5 — CID 70912038

IUPAC(2R)-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-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-octaen-16-yl]oxolane-2-carboxamide
SMILESCc1nc2oc1C13c4ccccc4NC1Oc1ccc(cc13)C[C@H](NC(=O)[C@H]1CCCO1)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C30H32N4O5/c1-15(2)24-28-31-16(3)25(39-28)30-18-7-4-5-8-20(18)33-29(30)38-22-11-10-17(13-19(22)30)14-21(26(35)34-24)32-27(36)23-9-6-12-37-23/h4-5,7-8,10-11,13,15,21,23-24,29,33H,6,9,12,14H2,1-3H3,(H,32,36)(H,34,35)/t21-,23+,24-,29?,30?/m0/s1
InChIKeyNJUKBUWHQJWEMS-ARAPARFOSA-N
MW528.61 g/mol
LogP3.49
Rot. Bonds3

About (2R)-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-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-octaen-16-yl]oxolane-2-carboxamide

(2R)-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-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-octaen-16-yl]oxolane-2-carboxamide (PubChem CID 70912038) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is (2R)-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-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-octaen-16-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-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-octaen-16-yl]oxolane-2-carboxamide
PubChem CID70912038
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name(2R)-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-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-octaen-16-yl]oxolane-2-carboxamide
SMILESCc1nc2oc1C13c4ccccc4NC1Oc1ccc(cc13)C[C@H](NC(=O)[C@H]1CCCO1)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C30H32N4O5/c1-15(2)24-28-31-16(3)25(39-28)30-18-7-4-5-8-20(18)33-29(30)38-22-11-10-17(13-19(22)30)14-21(26(35)34-24)32-27(36)23-9-6-12-37-23/h4-5,7-8,10-11,13,15,21,23-24,29,33H,6,9,12,14H2,1-3H3,(H,32,36)(H,34,35)/t21-,23+,24-,29?,30?/m0/s1
InChIKeyNJUKBUWHQJWEMS-ARAPARFOSA-N
XLogP3.49
TPSA114.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-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-octaen-16-yl]oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-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-octaen-16-yl]oxolane-2-carboxamide?
The IUPAC name of (2R)-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-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-octaen-16-yl]oxolane-2-carboxamide (CID 70912038) is (2R)-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-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-octaen-16-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2R)-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-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-octaen-16-yl]oxolane-2-carboxamide?
The canonical SMILES for (2R)-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-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-octaen-16-yl]oxolane-2-carboxamide is Cc1nc2oc1C13c4ccccc4NC1Oc1ccc(cc13)C[C@H](NC(=O)[C@H]1CCCO1)C(=O)N[C@H]2C(C)C.
What is the InChIKey of (2R)-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-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-octaen-16-yl]oxolane-2-carboxamide?
The InChIKey is NJUKBUWHQJWEMS-ARAPARFOSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-15(2)24-28-31-16(3)25(39-28)30-18-7-4-5-8-20(18)33-29(30)38-22-11-10-17(13-19(22)30)14-21(26(35)34-24)32-27(36)23-9-6-12-37-23/h4-5,7-8,10-11,13,15,21,23-24,29,33H,6,9,12,14H2,1-3H3,(H,32,36)(H,34,35)/t21-,23+,24-,29?,30?/m0/s1.
What are the key properties of (2R)-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-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-octaen-16-yl]oxolane-2-carboxamide?
(2R)-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-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-octaen-16-yl]oxolane-2-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-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-octaen-16-yl]oxolane-2-carboxamide is sourced from PubChem (CID 70912038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).