(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(3-aminopropanoylamino)-N-[(1R)-1-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oxy-ethoxyboranyl]-3-methylbutyl]pentanamide

C25H48BN7O5 — CID 143011448

IUPAC(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(3-aminopropanoylamino)-N-[(1R)-1-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oxy-ethoxyboranyl]-3-methylbutyl]pentanamide
SMILESCCOB(OC1C[C@@H]2C[C@H](C1)C2(C)C)[C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(\N)NN=O)NC(=O)CCN
InChIInChI=1S/C25H48BN7O5/c1-6-37-26(38-19-14-17-13-18(15-19)25(17,4)5)21(12-16(2)3)31-23(35)20(30-22(34)9-10-27)8-7-11-29-24(28)32-33-36/h16-21H,6-15,27H2,1-5H3,(H,30,34)(H,31,35)(H3,28,29,32,36)/t17-,18+,19?,20-,21-/m0/s1
InChIKeyDQTKDMMOMACVKC-CADMSHOASA-N
MW537.52 g/mol
LogP1.62
Rot. Bonds17

About (2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(3-aminopropanoylamino)-N-[(1R)-1-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oxy-ethoxyboranyl]-3-methylbutyl]pentanamide

(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(3-aminopropanoylamino)-N-[(1R)-1-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oxy-ethoxyboranyl]-3-methylbutyl]pentanamide (PubChem CID 143011448) has the molecular formula C25H48BN7O5 and a molecular weight of 537.52 g/mol. Its IUPAC name is (2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(3-aminopropanoylamino)-N-[(1R)-1-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oxy-ethoxyboranyl]-3-methylbutyl]pentanamide.

Molecular Properties

Compound Name(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(3-aminopropanoylamino)-N-[(1R)-1-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oxy-ethoxyboranyl]-3-methylbutyl]pentanamide
PubChem CID143011448
Molecular FormulaC25H48BN7O5
Molecular Weight537.52 g/mol
Exact Mass537.38
IUPAC Name(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(3-aminopropanoylamino)-N-[(1R)-1-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oxy-ethoxyboranyl]-3-methylbutyl]pentanamide
SMILESCCOB(OC1C[C@@H]2C[C@H](C1)C2(C)C)[C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(\N)NN=O)NC(=O)CCN
InChIInChI=1S/C25H48BN7O5/c1-6-37-26(38-19-14-17-13-18(15-19)25(17,4)5)21(12-16(2)3)31-23(35)20(30-22(34)9-10-27)8-7-11-29-24(28)32-33-36/h16-21H,6-15,27H2,1-5H3,(H,30,34)(H,31,35)(H3,28,29,32,36)/t17-,18+,19?,20-,21-/m0/s1
InChIKeyDQTKDMMOMACVKC-CADMSHOASA-N
XLogP1.62
TPSA182.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.52
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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': 'N-nitroso', 'substructure': 'N/A'}

Analyze (2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(3-aminopropanoylamino)-N-[(1R)-1-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oxy-ethoxyboranyl]-3-methylbutyl]pentanamide with MolForge

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Related Compounds

[(1R)-1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(9-cyanononanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid
CID 143005394
1-[[(2S)-5-[[amino-[[hydroxy(oxido)azaniumyl]amino]methylidene]amino]-1-[[(1R)-1-borono-3-methylbutyl]amino]-1-oxopentan-2-yl]amino]-11-cyano-1-oxoundecane
CID 163423049
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate
CID 139812041
[1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-[10-(1,3-dioxoisoindol-2-yl)decanoylamino]pentanoyl]amino]-2-propan-2-ylcyclopropyl]boronic acid
CID 143005407
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]dodecanamide
CID 11296707
[(1R)-3-methyl-1-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-2-(3-octoxypropanoylamino)pentanoyl]amino]butyl]boronic acid
CID 90088258
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 18488712
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 175884997
(2S)-2-[[(2S)-5-amino-2-(butanoylamino)pentanoyl]amino]-4-methylpentanamide
CID 138591148
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18485343
N-[(2R)-6-amino-1-[[(5S,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide
CID 159785736
N-[(2S)-6-amino-1-[[(5R,8R)-1-amino-8-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide
CID 159785726

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(3-aminopropanoylamino)-N-[(1R)-1-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oxy-ethoxyboranyl]-3-methylbutyl]pentanamide?
The IUPAC name of (2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(3-aminopropanoylamino)-N-[(1R)-1-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oxy-ethoxyboranyl]-3-methylbutyl]pentanamide (CID 143011448) is (2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(3-aminopropanoylamino)-N-[(1R)-1-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oxy-ethoxyboranyl]-3-methylbutyl]pentanamide.
What is the SMILES notation for (2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(3-aminopropanoylamino)-N-[(1R)-1-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oxy-ethoxyboranyl]-3-methylbutyl]pentanamide?
The canonical SMILES for (2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(3-aminopropanoylamino)-N-[(1R)-1-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oxy-ethoxyboranyl]-3-methylbutyl]pentanamide is CCOB(OC1C[C@@H]2C[C@H](C1)C2(C)C)[C@H](CC(C)C)NC(=O)[C@H](CCC/N=C(\N)NN=O)NC(=O)CCN.
What is the InChIKey of (2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(3-aminopropanoylamino)-N-[(1R)-1-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oxy-ethoxyboranyl]-3-methylbutyl]pentanamide?
The InChIKey is DQTKDMMOMACVKC-CADMSHOASA-N. The full InChI is InChI=1S/C25H48BN7O5/c1-6-37-26(38-19-14-17-13-18(15-19)25(17,4)5)21(12-16(2)3)31-23(35)20(30-22(34)9-10-27)8-7-11-29-24(28)32-33-36/h16-21H,6-15,27H2,1-5H3,(H,30,34)(H,31,35)(H3,28,29,32,36)/t17-,18+,19?,20-,21-/m0/s1.
What are the key properties of (2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(3-aminopropanoylamino)-N-[(1R)-1-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oxy-ethoxyboranyl]-3-methylbutyl]pentanamide?
(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(3-aminopropanoylamino)-N-[(1R)-1-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oxy-ethoxyboranyl]-3-methylbutyl]pentanamide has a molecular weight of 537.52 g/mol, XLogP of 1.62, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(3-aminopropanoylamino)-N-[(1R)-1-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oxy-ethoxyboranyl]-3-methylbutyl]pentanamide is sourced from PubChem (CID 143011448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).