CID 90887625

C22H36BN7O4 — CID 90887625

IUPAC—
SMILES[B][C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C22H36BN7O4/c1-5-29(6-2)17-11-9-16(10-12-17)20(31)26-18(21(32)27-19(23)14-15(3)4)8-7-13-25-22(24)28-30(33)34/h9-12,15,18-19H,5-8,13-14H2,1-4H3,(H,26,31)(H,27,32)(H3,24,25,28)/t18-,19-/m0/s1
InChIKeyZSTKDZPNPGBTHR-OALUTQOASA-N
MW473.39 g/mol
LogP1.16
Rot. Bonds14

About CID 90887625

CID 90887625 (PubChem CID 90887625) has the molecular formula C22H36BN7O4 and a molecular weight of 473.39 g/mol.

Molecular Properties

Compound NameCID 90887625
PubChem CID90887625
Molecular FormulaC22H36BN7O4
Molecular Weight473.39 g/mol
Exact Mass473.29
IUPAC Name—
SMILES[B][C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C22H36BN7O4/c1-5-29(6-2)17-11-9-16(10-12-17)20(31)26-18(21(32)27-19(23)14-15(3)4)8-7-13-25-22(24)28-30(33)34/h9-12,15,18-19H,5-8,13-14H2,1-4H3,(H,26,31)(H,27,32)(H3,24,25,28)/t18-,19-/m0/s1
InChIKeyZSTKDZPNPGBTHR-OALUTQOASA-N
XLogP1.16
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 11409285
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide
CID 45481981
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-4-bromobenzamide
CID 66742145
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide
CID 45481687
(2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 46230341
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-4-tert-butylbenzamide
CID 67047880
4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 102510844
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide
CID 66741774
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-(4-bromophenyl)acetyl]amino]-N-(3-methylbutyl)pentanamide
CID 66741205
5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide
CID 135364236
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide
CID 58864975
ethyl 2-[[2-[[2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pentanoate;hydrobromide
CID 71437256

Frequently Asked Questions

What is the IUPAC name of CID 90887625?
The IUPAC name of CID 90887625 (CID 90887625) is not available.
What is the SMILES notation for CID 90887625?
The canonical SMILES for CID 90887625 is [B][C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)c1ccc(N(CC)CC)cc1.
What is the InChIKey of CID 90887625?
The InChIKey is ZSTKDZPNPGBTHR-OALUTQOASA-N. The full InChI is InChI=1S/C22H36BN7O4/c1-5-29(6-2)17-11-9-16(10-12-17)20(31)26-18(21(32)27-19(23)14-15(3)4)8-7-13-25-22(24)28-30(33)34/h9-12,15,18-19H,5-8,13-14H2,1-4H3,(H,26,31)(H,27,32)(H3,24,25,28)/t18-,19-/m0/s1.
What are the key properties of CID 90887625?
CID 90887625 has a molecular weight of 473.39 g/mol, XLogP of 1.16, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90887625 is sourced from PubChem (CID 90887625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).