(1R,10S,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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

C27H32N4O5 — CID 91826413

IUPAC(1R,10S,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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
SMILESC[C@H](NC(=O)C1=CC2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O)C(N)=O
InChIInChI=1S/C27H32N4O5/c1-14(23(28)33)29-24(34)19-8-17-11-27(36)22-9-16-4-5-18(32)10-20(16)26(27,12-21(17)30-25(19)35)6-7-31(22)13-15-2-3-15/h4-5,8,10,14-15,17,22,32,36H,2-3,6-7,9,11-13H2,1H3,(H2,28,33)(H,29,34)/t14-,17?,22+,26+,27+/m0/s1
InChIKeyMAFDTTYKWUEVMD-NHUZEXKMSA-N
MW492.58 g/mol
LogP0.71
Rot. Bonds5

About (1R,10S,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-[(2S)-1-amino-1-oxopropan-2-yl]-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 91826413) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is (1R,10S,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-[(2S)-1-amino-1-oxopropan-2-yl]-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 CID91826413
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name(1R,10S,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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
SMILESC[C@H](NC(=O)C1=CC2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O)C(N)=O
InChIInChI=1S/C27H32N4O5/c1-14(23(28)33)29-24(34)19-8-17-11-27(36)22-9-16-4-5-18(32)10-20(16)26(27,12-21(17)30-25(19)35)6-7-31(22)13-15-2-3-15/h4-5,8,10,14-15,17,22,32,36H,2-3,6-7,9,11-13H2,1H3,(H2,28,33)(H,29,34)/t14-,17?,22+,26+,27+/m0/s1
InChIKeyMAFDTTYKWUEVMD-NHUZEXKMSA-N
XLogP0.71
TPSA145.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 50.71
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-[(2S)-1-amino-1-oxopropan-2-yl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-[(2S)-1-amino-1-oxopropan-2-yl]-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 91826413) is (1R,10S,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-[(2S)-1-amino-1-oxopropan-2-yl]-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-[(2S)-1-amino-1-oxopropan-2-yl]-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 C[C@H](NC(=O)C1=CC2C[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O)C(N)=O.
What is the InChIKey of (1R,10S,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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 MAFDTTYKWUEVMD-NHUZEXKMSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-14(23(28)33)29-24(34)19-8-17-11-27(36)22-9-16-4-5-18(32)10-20(16)26(27,12-21(17)30-25(19)35)6-7-31(22)13-15-2-3-15/h4-5,8,10,14-15,17,22,32,36H,2-3,6-7,9,11-13H2,1H3,(H2,28,33)(H,29,34)/t14-,17?,22+,26+,27+/m0/s1.
What are the key properties of (1R,10S,11R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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-[(2S)-1-amino-1-oxopropan-2-yl]-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 492.58 g/mol, XLogP of 0.71, 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-[(2S)-1-amino-1-oxopropan-2-yl]-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 91826413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).