5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C57H60N8O12S — CID 118501855

IUPAC5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)N[C@@H](CCC(=O)NCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21
InChIInChI=1S/C57H60N8O12S/c1-57(2,3)48(68)31-65-45-15-8-7-14-44(45)64(35-12-5-4-6-13-35)30-43(52(65)71)63-55(76)60-33-11-9-10-32(26-33)51(70)62-42(54(74)75)22-23-49(69)58-24-25-59-56(78)61-34-16-19-38(41(27-34)53(72)73)50-39-20-17-36(66)28-46(39)77-47-29-37(67)18-21-40(47)50/h7-11,14-21,26-29,35,42-43,66H,4-6,12-13,22-25,30-31H2,1-3H3,(H,58,69)(H,62,70)(H,72,73)(H,74,75)(H2,59,61,78)(H2,60,63,76)/t42-,43+/m0/s1
InChIKeyUSIWPKZSCKMLQS-WZYYJWNZSA-N
MW1081.22 g/mol
LogP7.33
Rot. Bonds17

About 5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 118501855) has the molecular formula C57H60N8O12S and a molecular weight of 1081.22 g/mol. Its IUPAC name is 5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID118501855
Molecular FormulaC57H60N8O12S
Molecular Weight1081.22 g/mol
Exact Mass1080.41
IUPAC Name5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)N[C@@H](CCC(=O)NCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21
InChIInChI=1S/C57H60N8O12S/c1-57(2,3)48(68)31-65-45-15-8-7-14-44(45)64(35-12-5-4-6-13-35)30-43(52(65)71)63-55(76)60-33-11-9-10-32(26-33)51(70)62-42(54(74)75)22-23-49(69)58-24-25-59-56(78)61-34-16-19-38(41(27-34)53(72)73)50-39-20-17-36(66)28-46(39)77-47-29-37(67)18-21-40(47)50/h7-11,14-21,26-29,35,42-43,66H,4-6,12-13,22-25,30-31H2,1-3H3,(H,58,69)(H,62,70)(H,72,73)(H,74,75)(H2,59,61,78)(H2,60,63,76)/t42-,43+/m0/s1
InChIKeyUSIWPKZSCKMLQS-WZYYJWNZSA-N
XLogP7.33
TPSA289.05 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001081.22
LogP ≤ 57.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 118501855) is 5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)N[C@@H](CCC(=O)NCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.
What is the InChIKey of 5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is USIWPKZSCKMLQS-WZYYJWNZSA-N. The full InChI is InChI=1S/C57H60N8O12S/c1-57(2,3)48(68)31-65-45-15-8-7-14-44(45)64(35-12-5-4-6-13-35)30-43(52(65)71)63-55(76)60-33-11-9-10-32(26-33)51(70)62-42(54(74)75)22-23-49(69)58-24-25-59-56(78)61-34-16-19-38(41(27-34)53(72)73)50-39-20-17-36(66)28-46(39)77-47-29-37(67)18-21-40(47)50/h7-11,14-21,26-29,35,42-43,66H,4-6,12-13,22-25,30-31H2,1-3H3,(H,58,69)(H,62,70)(H,72,73)(H,74,75)(H2,59,61,78)(H2,60,63,76)/t42-,43+/m0/s1.
What are the key properties of 5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1081.22 g/mol, XLogP of 7.33, 17 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(4S)-4-carboxy-4-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]butanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 118501855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).