(1S,10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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

C30H38N4O4 — CID 91826421

IUPAC(1S,10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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
SMILESCC(C)C[C@H](NC(=O)C1=CC2C[C@H]3[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O)C(N)=O
InChIInChI=1S/C30H38N4O4/c1-16(2)9-24(27(31)36)32-28(37)21-10-19-11-23-26-12-18-5-6-20(35)13-22(18)30(23,14-25(19)33-29(21)38)7-8-34(26)15-17-3-4-17/h5-6,10,13,16-17,19,23-24,26,35H,3-4,7-9,11-12,14-15H2,1-2H3,(H2,31,36)(H,32,37)/t19?,23-,24-,26+,30+/m0/s1
InChIKeyVEIMJBQZNQMGNP-ADEDUCDMSA-N
MW518.66 g/mol
LogP2.62
Rot. Bonds7

About (1S,10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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 91826421) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is (1S,10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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 CID91826421
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC Name(1S,10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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
SMILESCC(C)C[C@H](NC(=O)C1=CC2C[C@H]3[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O)C(N)=O
InChIInChI=1S/C30H38N4O4/c1-16(2)9-24(27(31)36)32-28(37)21-10-19-11-23-26-12-18-5-6-20(35)13-22(18)30(23,14-25(19)33-29(21)38)7-8-34(26)15-17-3-4-17/h5-6,10,13,16-17,19,23-24,26,35H,3-4,7-9,11-12,14-15H2,1-2H3,(H2,31,36)(H,32,37)/t19?,23-,24-,26+,30+/m0/s1
InChIKeyVEIMJBQZNQMGNP-ADEDUCDMSA-N
XLogP2.62
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 52.62
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-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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 91826421) is (1S,10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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 CC(C)C[C@H](NC(=O)C1=CC2C[C@H]3[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O)C(N)=O.
What is the InChIKey of (1S,10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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 VEIMJBQZNQMGNP-ADEDUCDMSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-16(2)9-24(27(31)36)32-28(37)21-10-19-11-23-26-12-18-5-6-20(35)13-22(18)30(23,14-25(19)33-29(21)38)7-8-34(26)15-17-3-4-17/h5-6,10,13,16-17,19,23-24,26,35H,3-4,7-9,11-12,14-15H2,1-2H3,(H2,31,36)(H,32,37)/t19?,23-,24-,26+,30+/m0/s1.
What are the key properties of (1S,10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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 518.66 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-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 91826421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).