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

C26H30N4O5 — CID 91826412

IUPAC(1R,10S,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-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@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O
InChIInChI=1S/C26H30N4O5/c27-22(32)12-28-23(33)18-7-16-10-26(35)21-8-15-3-4-17(31)9-19(15)25(26,11-20(16)29-24(18)34)5-6-30(21)13-14-1-2-14/h3-4,7,9,14,16,21,31,35H,1-2,5-6,8,10-13H2,(H2,27,32)(H,28,33)/t16?,21-,25-,26-/m1/s1
InChIKeyOCEIVMPBNFBMMM-SAFXJFPASA-N
MW478.55 g/mol
LogP0.32
Rot. Bonds5

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

(1R,10S,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 91826412) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is (1R,10S,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-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(1R,10S,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 CID91826412
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name(1R,10S,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-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@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O
InChIInChI=1S/C26H30N4O5/c27-22(32)12-28-23(33)18-7-16-10-26(35)21-8-15-3-4-17(31)9-19(15)25(26,11-20(16)29-24(18)34)5-6-30(21)13-14-1-2-14/h3-4,7,9,14,16,21,31,35H,1-2,5-6,8,10-13H2,(H2,27,32)(H,28,33)/t16?,21-,25-,26-/m1/s1
InChIKeyOCEIVMPBNFBMMM-SAFXJFPASA-N
XLogP0.32
TPSA145.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,10S,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 (1R,10S,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 (1R,10S,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 91826412) is (1R,10S,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 (1R,10S,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 (1R,10S,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-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@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O.
What is the InChIKey of (1R,10S,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 OCEIVMPBNFBMMM-SAFXJFPASA-N. The full InChI is InChI=1S/C26H30N4O5/c27-22(32)12-28-23(33)18-7-16-10-26(35)21-8-15-3-4-17(31)9-19(15)25(26,11-20(16)29-24(18)34)5-6-30(21)13-14-1-2-14/h3-4,7,9,14,16,21,31,35H,1-2,5-6,8,10-13H2,(H2,27,32)(H,28,33)/t16?,21-,25-,26-/m1/s1.
What are the key properties of (1R,10S,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxamide?
(1R,10S,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 478.55 g/mol, XLogP of 0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-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 91826412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).