CID 158540135

C61H81BLiN6O14S4 — CID 158540135

IUPAC—
SMILESCCCC[C@@H](COC(=O)N(Cc1cccs1)Cc1cccs1)NC(=O)N[C@@H](CC(=O)OC)c1ccc2c(c1)OCO2.CCCC[C@@H](COC(=O)N(Cc1cccs1)Cc1cccs1)NC(=O)N[C@@H](CCO)c1ccc2c(c1)OCO2.CCOCC.[B].[H-].[Li+]
InChIInChI=1S/C29H35N3O7S2.C28H35N3O6S2.C4H10O.B.Li.H/c1-3-4-7-21(18-37-29(35)32(16-22-8-5-12-40-22)17-23-9-6-13-41-23)30-28(34)31-24(15-27(33)36-2)20-10-11-25-26(14-20)39-19-38-25;1-2-3-6-21(18-35-28(34)31(16-22-7-4-13-38-22)17-23-8-5-14-39-23)29-27(33)30-24(11-12-32)20-9-10-25-26(15-20)37-19-36-25;1-3-5-4-2;;;/h5-6,8-14,21,24H,3-4,7,15-19H2,1-2H3,(H2,30,31,34);4-5,7-10,13-15,21,24,32H,2-3,6,11-12,16-19H2,1H3,(H2,29,30,33);3-4H2,1-2H3;;;/q;;;;+1;-1/t2*21-,24-;;;;/m00..../s1
InChIKeyKDGRUKRWFVRWGS-LOLORKFOSA-N
MW1268.37 g/mol
LogP9.28
Rot. Bonds30

About CID 158540135

CID 158540135 (PubChem CID 158540135) has the molecular formula C61H81BLiN6O14S4 and a molecular weight of 1268.37 g/mol.

Molecular Properties

Compound NameCID 158540135
PubChem CID158540135
Molecular FormulaC61H81BLiN6O14S4
Molecular Weight1268.37 g/mol
Exact Mass1267.49
IUPAC Name—
SMILESCCCC[C@@H](COC(=O)N(Cc1cccs1)Cc1cccs1)NC(=O)N[C@@H](CC(=O)OC)c1ccc2c(c1)OCO2.CCCC[C@@H](COC(=O)N(Cc1cccs1)Cc1cccs1)NC(=O)N[C@@H](CCO)c1ccc2c(c1)OCO2.CCOCC.[B].[H-].[Li+]
InChIInChI=1S/C29H35N3O7S2.C28H35N3O6S2.C4H10O.B.Li.H/c1-3-4-7-21(18-37-29(35)32(16-22-8-5-12-40-22)17-23-9-6-13-41-23)30-28(34)31-24(15-27(33)36-2)20-10-11-25-26(14-20)39-19-38-25;1-2-3-6-21(18-35-28(34)31(16-22-7-4-13-38-22)17-23-8-5-14-39-23)29-27(33)30-24(11-12-32)20-9-10-25-26(15-20)37-19-36-25;1-3-5-4-2;;;/h5-6,8-14,21,24H,3-4,7,15-19H2,1-2H3,(H2,30,31,34);4-5,7-10,13-15,21,24,32H,2-3,6,11-12,16-19H2,1H3,(H2,29,30,33);3-4H2,1-2H3;;;/q;;;;+1;-1/t2*21-,24-;;;;/m00..../s1
InChIKeyKDGRUKRWFVRWGS-LOLORKFOSA-N
XLogP9.28
TPSA234.02 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001268.37
LogP ≤ 59.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate;methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate
CID 162144932
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate
CID 134562041
3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid
CID 118113417
4-[[(2S,4S)-1-[2-[2-[4-[5-[(1S)-1-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]-3-methoxy-3-oxopropyl]-1,3-benzodioxol-2-yl]-2-methylanilino]-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 169232356
3-(1,3-benzodioxol-5-yl)-3-[[2-[[(Z)-2-methylsulfanylpent-2-enyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]propanoic acid;butane
CID 169232165
methyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate
CID 3661414
methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate
CID 40567363
2-(1,3-benzodioxol-5-yloxy)-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
CID 67516345
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid
CID 57282146
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid
CID 142653177
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[[(2S)-1-[[2-oxo-5-(thiophen-2-ylmethyl)-1,3,5-dioxazepan-4-yl]oxy]hexan-2-yl]amino]methylamino]propanoic acid
CID 87945976
[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate
CID 67704645

Frequently Asked Questions

What is the IUPAC name of CID 158540135?
The IUPAC name of CID 158540135 (CID 158540135) is not available.
What is the SMILES notation for CID 158540135?
The canonical SMILES for CID 158540135 is CCCC[C@@H](COC(=O)N(Cc1cccs1)Cc1cccs1)NC(=O)N[C@@H](CC(=O)OC)c1ccc2c(c1)OCO2.CCCC[C@@H](COC(=O)N(Cc1cccs1)Cc1cccs1)NC(=O)N[C@@H](CCO)c1ccc2c(c1)OCO2.CCOCC.[B].[H-].[Li+].
What is the InChIKey of CID 158540135?
The InChIKey is KDGRUKRWFVRWGS-LOLORKFOSA-N. The full InChI is InChI=1S/C29H35N3O7S2.C28H35N3O6S2.C4H10O.B.Li.H/c1-3-4-7-21(18-37-29(35)32(16-22-8-5-12-40-22)17-23-9-6-13-41-23)30-28(34)31-24(15-27(33)36-2)20-10-11-25-26(14-20)39-19-38-25;1-2-3-6-21(18-35-28(34)31(16-22-7-4-13-38-22)17-23-8-5-14-39-23)29-27(33)30-24(11-12-32)20-9-10-25-26(15-20)37-19-36-25;1-3-5-4-2;;;/h5-6,8-14,21,24H,3-4,7,15-19H2,1-2H3,(H2,30,31,34);4-5,7-10,13-15,21,24,32H,2-3,6,11-12,16-19H2,1H3,(H2,29,30,33);3-4H2,1-2H3;;;/q;;;;+1;-1/t2*21-,24-;;;;/m00..../s1.
What are the key properties of CID 158540135?
CID 158540135 has a molecular weight of 1268.37 g/mol, XLogP of 9.28, 30 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158540135 is sourced from PubChem (CID 158540135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).