(1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide

C26H30N4O4 — CID 91826418

IUPAC(1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
SMILESNC(=O)CNC(=O)C1=CC2C[C@H]3[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O
InChIInChI=1S/C26H30N4O4/c27-23(32)12-28-24(33)18-7-16-8-20-22-9-15-3-4-17(31)10-19(15)26(20,11-21(16)29-25(18)34)5-6-30(22)13-14-1-2-14/h3-4,7,10,14,16,20,22,31H,1-2,5-6,8-9,11-13H2,(H2,27,32)(H,28,33)/t16?,20-,22+,26+/m0/s1
InChIKeyYAXHXPSKASYPIL-UPWRQTGGSA-N
MW462.55 g/mol
LogP1.21
Rot. Bonds5

About (1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide

(1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide (PubChem CID 91826418) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is (1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide.

Molecular Properties

Compound Name(1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
PubChem CID91826418
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name(1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide
SMILESNC(=O)CNC(=O)C1=CC2C[C@H]3[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O
InChIInChI=1S/C26H30N4O4/c27-23(32)12-28-24(33)18-7-16-8-20-22-9-15-3-4-17(31)10-19(15)26(20,11-21(16)29-25(18)34)5-6-30(22)13-14-1-2-14/h3-4,7,10,14,16,20,22,31H,1-2,5-6,8-9,11-13H2,(H2,27,32)(H,28,33)/t16?,20-,22+,26+/m0/s1
InChIKeyYAXHXPSKASYPIL-UPWRQTGGSA-N
XLogP1.21
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide?
The IUPAC name of (1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide (CID 91826418) is (1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide.
What is the SMILES notation for (1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide?
The canonical SMILES for (1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide is NC(=O)CNC(=O)C1=CC2C[C@H]3[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O.
What is the InChIKey of (1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide?
The InChIKey is YAXHXPSKASYPIL-UPWRQTGGSA-N. The full InChI is InChI=1S/C26H30N4O4/c27-23(32)12-28-24(33)18-7-16-8-20-22-9-15-3-4-17(31)10-19(15)26(20,11-21(16)29-25(18)34)5-6-30(22)13-14-1-2-14/h3-4,7,10,14,16,20,22,31H,1-2,5-6,8-9,11-13H2,(H2,27,32)(H,28,33)/t16?,20-,22+,26+/m0/s1.
What are the key properties of (1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide?
(1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide is sourced from PubChem (CID 91826418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).