CID 58785898

C45H54BN5O8 — CID 58785898

IUPAC—
SMILES[B]C(=O)N[C@H](C(=O)N[C@@H](Cc1cccc2c1CCCC2)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OCc1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C45H54BN5O8/c1-2-15-35(40(53)43(56)47-27-37(52)50-39(32-21-10-5-11-22-32)44(57)59-28-29-16-6-3-7-17-29)48-41(54)36(26-33-24-14-23-30-18-12-13-25-34(30)33)49-42(55)38(51-45(46)58)31-19-8-4-9-20-31/h3,5-7,10-11,14,16-17,21-24,31,35-36,38-39H,2,4,8-9,12-13,15,18-20,25-28H2,1H3,(H,47,56)(H,48,54)(H,49,55)(H,50,52)(H,51,58)/t35?,36-,38-,39-/m0/s1
InChIKeyCVYWYAGPRTVEPI-PGIFXVKYSA-N
MW803.77 g/mol
LogP3.99
Rot. Bonds19

About CID 58785898

CID 58785898 (PubChem CID 58785898) has the molecular formula C45H54BN5O8 and a molecular weight of 803.77 g/mol.

Molecular Properties

Compound NameCID 58785898
PubChem CID58785898
Molecular FormulaC45H54BN5O8
Molecular Weight803.77 g/mol
Exact Mass803.41
IUPAC Name—
SMILES[B]C(=O)N[C@H](C(=O)N[C@@H](Cc1cccc2c1CCCC2)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OCc1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C45H54BN5O8/c1-2-15-35(40(53)43(56)47-27-37(52)50-39(32-21-10-5-11-22-32)44(57)59-28-29-16-6-3-7-17-29)48-41(54)36(26-33-24-14-23-30-18-12-13-25-34(30)33)49-42(55)38(51-45(46)58)31-19-8-4-9-20-31/h3,5-7,10-11,14,16-17,21-24,31,35-36,38-39H,2,4,8-9,12-13,15,18-20,25-28H2,1H3,(H,47,56)(H,48,54)(H,49,55)(H,50,52)(H,51,58)/t35?,36-,38-,39-/m0/s1
InChIKeyCVYWYAGPRTVEPI-PGIFXVKYSA-N
XLogP3.99
TPSA188.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500803.77
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-methylcyclohexa-1,5-dien-1-yl)methyl (2S)-2-[[2-[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanoyl]amino]hexanoylamino]acetyl]amino]-2-phenylacetate
CID 142110523
2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 58785909
CID 159961428
CID 159961428
tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(oxiran-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 58785965
2-methylpropyl N-[1-cyclohexyl-2-[[1-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 59918541
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 58786013
2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid
CID 58786026
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(4-methylsulfonylbenzoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 58786066
2-[[2-[[3-[[(2S,4R)-1-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 58606203
3-[[2-[2-[[1-[[2-[[carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-3-oxopropanoic acid
CID 21016221
phosphanyl (2S)-2-[[2-[[3-[[1-benzyl-3-[2-cyclohexyl-2-(methylamino)acetyl]-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 59978696
2-[[2-[(2S,4R)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid
CID 58605428

Frequently Asked Questions

What is the IUPAC name of CID 58785898?
The IUPAC name of CID 58785898 (CID 58785898) is not available.
What is the SMILES notation for CID 58785898?
The canonical SMILES for CID 58785898 is [B]C(=O)N[C@H](C(=O)N[C@@H](Cc1cccc2c1CCCC2)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OCc1ccccc1)c1ccccc1)C1CCCCC1.
What is the InChIKey of CID 58785898?
The InChIKey is CVYWYAGPRTVEPI-PGIFXVKYSA-N. The full InChI is InChI=1S/C45H54BN5O8/c1-2-15-35(40(53)43(56)47-27-37(52)50-39(32-21-10-5-11-22-32)44(57)59-28-29-16-6-3-7-17-29)48-41(54)36(26-33-24-14-23-30-18-12-13-25-34(30)33)49-42(55)38(51-45(46)58)31-19-8-4-9-20-31/h3,5-7,10-11,14,16-17,21-24,31,35-36,38-39H,2,4,8-9,12-13,15,18-20,25-28H2,1H3,(H,47,56)(H,48,54)(H,49,55)(H,50,52)(H,51,58)/t35?,36-,38-,39-/m0/s1.
What are the key properties of CID 58785898?
CID 58785898 has a molecular weight of 803.77 g/mol, XLogP of 3.99, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58785898 is sourced from PubChem (CID 58785898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).